
data_Apatite_ambient

_publ_requested_journal          'American Mineralogist'
_publ_contact_author_name        
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
_publ_contact_author_address     
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
_publ_contact_author_email       mrucks@princeton.edu
_publ_contact_author_phone       609-258-6769
loop_
_publ_author_name
_publ_author_address
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
'Finkelstein, Gregory J.' ''
'Zhang, Dongzhou' ''
'Dera, Przemyslaw K.' ''
'Duffy, Thomas S.' ''

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_mineral           fluorapatite
_chemical_formula_moiety         '3(O4 P), F, 5(Ca)'
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_compound_source        'Durango, Mexico'
_chemical_formula_weight         504.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.1055 0.1172
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F 0.0045 0.0035
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0024 0.0021
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.0396 0.0346
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   9.3988(3)
_cell_length_b                   9.3988(3)
_cell_length_c                   6.8854(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     526.75(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.3670
_cell_measurement_theta_max      19.4989
_exptl_crystal_recrystallization_method none

_exptl_crystal_description       irregular
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      295(2)
_diffrn_ambient_pressure         101
_exptl_crystal_density_diffrn    3.180
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.754
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6228
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, GSECARS, 13BMC'
_diffrn_measurement_device	 '6-circle kappa goniometer'
_diffrn_measurement_device_type  'Dectris Pilatus3 1M Pixel Array Detector'
_diffrn_reflns_number            10447
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.528
_diffrn_reflns_theta_max         19.488
_diffrn_reflns_theta_full        15.094
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             719
_reflns_number_gt                714
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+0.3584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.264(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         719
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.666667 0.333333 0.00111(5) 0.00770(11) Uani 1 3 d S T P . .
Ca2 Ca -0.00711(3) 0.24206(3) 0.250000 0.00640(10) Uani 1 2 d S T P . .
P1 P 0.36904(4) 0.39843(4) 0.250000 0.00359(11) Uani 1 2 d S T P . .
O1 O 0.48447(13) 0.32704(14) 0.250000 0.00836(19) Uani 1 2 d S T P . .
O2 O 0.46644(14) 0.58787(13) 0.250000 0.0104(2) Uani 1 2 d S T P . .
O3 O 0.25725(9) 0.34194(11) 0.07034(11) 0.01255(17) Uani 1 1 d . . . . .
F1 F 0.000000 0.000000 0.250000 0.0213(4) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.4023(8) 2_655 ?
Ca1 O1 2.4023(8) 3_665 ?
Ca1 O1 2.4023(8) . ?
Ca1 O2 2.4555(8) 8 ?
Ca1 O2 2.4555(8) 9_655 ?
Ca1 O2 2.4555(8) 7_665 ?
Ca1 O3 2.8082(9) 9_655 ?
Ca1 O3 2.8082(9) 8 ?
Ca1 O3 2.8082(9) 7_665 ?
Ca1 P1 3.2099(3) 9_655 ?
Ca1 P1 3.2100(3) 8 ?
Ca1 P1 3.2100(3) 7_665 ?
Ca2 F1 2.3092(3) . ?
Ca2 O3 2.3497(8) 9 ?
Ca2 O3 2.3497(8) 6 ?
Ca2 O2 2.3782(11) 3_565 ?
Ca2 O3 2.5005(8) . ?
Ca2 O3 2.5006(8) 10_556 ?
Ca2 O1 2.6986(12) 2 ?
Ca2 P1 3.0762(4) . ?
Ca2 P1 3.2639(4) 2 ?
Ca2 P1 3.4962(4) 3_565 ?
P1 O1 1.5347(11) . ?
P1 O3 1.5356(8) . ?
P1 O3 1.5356(8) 10_556 ?
P1 O2 1.5422(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O1 74.73(3) 2_655 3_665 ?
O1 Ca1 O1 74.73(3) 2_655 . ?
O1 Ca1 O1 74.73(3) 3_665 . ?
O1 Ca1 O2 92.60(3) 2_655 8 ?
O1 Ca1 O2 154.35(4) 3_665 8 ?
O1 Ca1 O2 124.06(4) . 8 ?
O1 Ca1 O2 124.06(4) 2_655 9_655 ?
O1 Ca1 O2 92.60(3) 3_665 9_655 ?
O1 Ca1 O2 154.34(4) . 9_655 ?
O2 Ca1 O2 75.90(3) 8 9_655 ?
O1 Ca1 O2 154.35(4) 2_655 7_665 ?
O1 Ca1 O2 124.06(4) 3_665 7_665 ?
O1 Ca1 O2 92.60(3) . 7_665 ?
O2 Ca1 O2 75.90(3) 8 7_665 ?
O2 Ca1 O2 75.90(3) 9_655 7_665 ?
O1 Ca1 O3 68.88(3) 2_655 9_655 ?
O1 Ca1 O3 86.72(3) 3_665 9_655 ?
O1 Ca1 O3 142.41(3) . 9_655 ?
O2 Ca1 O3 67.79(3) 8 9_655 ?
O2 Ca1 O3 55.95(3) 9_655 9_655 ?
O2 Ca1 O3 124.60(3) 7_665 9_655 ?
O1 Ca1 O3 86.72(3) 2_655 8 ?
O1 Ca1 O3 142.41(3) 3_665 8 ?
O1 Ca1 O3 68.88(3) . 8 ?
O2 Ca1 O3 55.95(3) 8 8 ?
O2 Ca1 O3 124.60(3) 9_655 8 ?
O2 Ca1 O3 67.79(3) 7_665 8 ?
O3 Ca1 O3 116.999(10) 9_655 8 ?
O1 Ca1 O3 142.41(3) 2_655 7_665 ?
O1 Ca1 O3 68.88(3) 3_665 7_665 ?
O1 Ca1 O3 86.72(3) . 7_665 ?
O2 Ca1 O3 124.60(3) 8 7_665 ?
O2 Ca1 O3 67.79(3) 9_655 7_665 ?
O2 Ca1 O3 55.95(3) 7_665 7_665 ?
O3 Ca1 O3 116.999(10) 9_655 7_665 ?
O3 Ca1 O3 116.999(10) 8 7_665 ?
O1 Ca1 P1 97.43(2) 2_655 9_655 ?
O1 Ca1 P1 92.89(2) 3_665 9_655 ?
O1 Ca1 P1 166.64(2) . 9_655 ?
O2 Ca1 P1 66.25(3) 8 9_655 ?
O2 Ca1 P1 27.72(3) 9_655 9_655 ?
O2 Ca1 P1 98.64(2) 7_665 9_655 ?
O3 Ca1 P1 28.581(16) 9_655 9_655 ?
O3 Ca1 P1 122.191(18) 8 9_655 ?
O3 Ca1 P1 93.573(17) 7_665 9_655 ?
O1 Ca1 P1 92.89(2) 2_655 8 ?
O1 Ca1 P1 166.64(2) 3_665 8 ?
O1 Ca1 P1 97.43(2) . 8 ?
O2 Ca1 P1 27.72(3) 8 8 ?
O2 Ca1 P1 98.64(2) 9_655 8 ?
O2 Ca1 P1 66.25(3) 7_665 8 ?
O3 Ca1 P1 93.574(17) 9_655 8 ?
O3 Ca1 P1 28.580(16) 8 8 ?
O3 Ca1 P1 122.190(18) 7_665 8 ?
P1 Ca1 P1 93.717(8) 9_655 8 ?
O1 Ca1 P1 166.64(2) 2_655 7_665 ?
O1 Ca1 P1 97.43(2) 3_665 7_665 ?
O1 Ca1 P1 92.89(2) . 7_665 ?
O2 Ca1 P1 98.64(2) 8 7_665 ?
O2 Ca1 P1 66.25(3) 9_655 7_665 ?
O2 Ca1 P1 27.72(3) 7_665 7_665 ?
O3 Ca1 P1 122.191(18) 9_655 7_665 ?
O3 Ca1 P1 93.574(17) 8 7_665 ?
O3 Ca1 P1 28.580(16) 7_665 7_665 ?
P1 Ca1 P1 93.716(8) 9_655 7_665 ?
P1 Ca1 P1 93.715(8) 8 7_665 ?
F1 Ca2 O3 102.86(2) . 9 ?
F1 Ca2 O3 102.86(2) . 6 ?
O3 Ca2 O3 139.67(5) 9 6 ?
F1 Ca2 O2 152.46(3) . 3_565 ?
O3 Ca2 O2 85.66(2) 9 3_565 ?
O3 Ca2 O2 85.66(2) 6 3_565 ?
F1 Ca2 O3 81.78(2) . . ?
O3 Ca2 O3 78.059(17) 9 . ?
O3 Ca2 O3 136.21(3) 6 . ?
O2 Ca2 O3 74.36(3) 3_565 . ?
F1 Ca2 O3 81.78(2) . 10_556 ?
O3 Ca2 O3 136.21(3) 9 10_556 ?
O3 Ca2 O3 78.059(17) 6 10_556 ?
O2 Ca2 O3 74.36(3) 3_565 10_556 ?
O3 Ca2 O3 59.30(3) . 10_556 ?
F1 Ca2 O1 106.65(2) . 2 ?
O3 Ca2 O1 71.58(2) 9 2 ?
O3 Ca2 O1 71.58(2) 6 2 ?
O2 Ca2 O1 100.89(3) 3_565 2 ?
O3 Ca2 O1 149.569(19) . 2 ?
O3 Ca2 O1 149.569(19) 10_556 2 ?
F1 Ca2 P1 83.005(10) . . ?
O3 Ca2 P1 106.76(2) 9 . ?
O3 Ca2 P1 106.76(2) 6 . ?
O2 Ca2 P1 69.46(3) 3_565 . ?
O3 Ca2 P1 29.744(17) . . ?
O3 Ca2 P1 29.744(17) 10_556 . ?
O1 Ca2 P1 170.35(3) 2 . ?
F1 Ca2 P1 78.828(10) . 2 ?
O3 Ca2 P1 77.58(2) 9 2 ?
O3 Ca2 P1 77.58(2) 6 2 ?
O2 Ca2 P1 128.71(3) 3_565 2 ?
O3 Ca2 P1 144.418(19) . 2 ?
O3 Ca2 P1 144.418(19) 10_556 2 ?
O1 Ca2 P1 27.82(2) 2 2 ?
P1 Ca2 P1 161.833(12) . 2 ?
F1 Ca2 P1 173.689(12) . 3_565 ?
O3 Ca2 P1 78.91(2) 9 3_565 ?
O3 Ca2 P1 78.91(2) 6 3_565 ?
O2 Ca2 P1 21.22(3) 3_565 3_565 ?
O3 Ca2 P1 92.74(2) . 3_565 ?
O3 Ca2 P1 92.74(2) 10_556 3_565 ?
O1 Ca2 P1 79.66(2) 2 3_565 ?
P1 Ca2 P1 90.684(13) . 3_565 ?
P1 Ca2 P1 107.483(13) 2 3_565 ?
F1 Ca2 Ca1 128.311(9) . 1_455 ?
O3 Ca2 Ca1 44.25(2) 9 1_455 ?
O3 Ca2 Ca1 95.48(2) 6 1_455 ?
O2 Ca2 Ca1 75.70(2) 3_565 1_455 ?
O3 Ca2 Ca1 115.84(2) . 1_455 ?
O3 Ca2 Ca1 149.75(2) 10_556 1_455 ?
O1 Ca2 Ca1 36.400(15) 2 1_455 ?
P1 Ca2 Ca1 136.499(9) . 1_455 ?
P1 Ca2 Ca1 58.519(7) 2 1_455 ?
P1 Ca2 Ca1 57.030(6) 3_565 1_455 ?
F1 Ca2 Ca1 128.311(8) . 10_456 ?
O3 Ca2 Ca1 95.48(2) 9 10_456 ?
O3 Ca2 Ca1 44.25(2) 6 10_456 ?
O2 Ca2 Ca1 75.70(2) 3_565 10_456 ?
O3 Ca2 Ca1 149.75(2) . 10_456 ?
O3 Ca2 Ca1 115.85(2) 10_556 10_456 ?
O1 Ca2 Ca1 36.400(15) 2 10_456 ?
P1 Ca2 Ca1 136.499(9) . 10_456 ?
P1 Ca2 Ca1 58.519(7) 2 10_456 ?
P1 Ca2 Ca1 57.030(6) 3_565 10_456 ?
Ca1 Ca2 Ca1 51.245(9) 1_455 10_456 ?
O1 P1 O3 111.09(4) . . ?
O1 P1 O3 111.09(4) . 10_556 ?
O3 P1 O3 107.33(6) . 10_556 ?
O1 P1 O2 111.31(6) . . ?
O3 P1 O2 107.92(4) . . ?
O3 P1 O2 107.92(4) 10_556 . ?
O1 P1 Ca2 133.31(5) . . ?
O3 P1 Ca2 53.89(3) . . ?
O3 P1 Ca2 53.89(3) 10_556 . ?
O2 P1 Ca2 115.38(4) . . ?
O1 P1 Ca1 135.87(3) . 4_665 ?
O3 P1 Ca1 112.54(3) . 4_665 ?
O3 P1 Ca1 61.02(4) 10_556 4_665 ?
O2 P1 Ca1 47.78(3) . 4_665 ?
Ca2 P1 Ca1 80.139(8) . 4_665 ?
O1 P1 Ca1 135.87(3) . 7_665 ?
O3 P1 Ca1 61.02(4) . 7_665 ?
O3 P1 Ca1 112.54(3) 10_556 7_665 ?
O2 P1 Ca1 47.78(3) . 7_665 ?
Ca2 P1 Ca1 80.139(8) . 7_665 ?
Ca1 P1 Ca1 65.183(12) 4_665 7_665 ?
O1 P1 Ca2 55.14(4) . 3 ?
O3 P1 Ca2 79.60(4) . 3 ?
O3 P1 Ca2 79.59(4) 10_556 3 ?
O2 P1 Ca2 166.46(5) . 3 ?
Ca2 P1 Ca2 78.166(12) . 3 ?
Ca1 P1 Ca2 140.560(8) 4_665 3 ?
Ca1 P1 Ca2 140.560(8) 7_665 3 ?
O1 P1 Ca2 77.38(4) . 2_665 ?
O3 P1 Ca2 122.55(4) . 2_665 ?
O3 P1 Ca2 122.55(4) 10_556 2_665 ?
O2 P1 Ca2 33.94(4) . 2_665 ?
Ca2 P1 Ca2 149.316(13) . 2_665 ?
Ca1 P1 Ca2 74.116(8) 4_665 2_665 ?
Ca1 P1 Ca2 74.116(8) 7_665 2_665 ?
Ca2 P1 Ca2 132.517(13) 3 2_665 ?
P1 O1 Ca1 129.81(3) . 10_556 ?
P1 O1 Ca1 129.81(3) . . ?
Ca1 O1 Ca1 91.02(4) 10_556 . ?
P1 O1 Ca2 97.04(5) . 3 ?
Ca1 O1 Ca2 101.79(3) 10_556 3 ?
Ca1 O1 Ca2 101.79(3) . 3 ?
P1 O2 Ca2 124.84(6) . 2_665 ?
P1 O2 Ca1 104.50(4) . 7_665 ?
Ca2 O2 Ca1 113.73(3) 2_665 7_665 ?
P1 O2 Ca1 104.50(4) . 4_665 ?
Ca2 O2 Ca1 113.73(3) 2_665 4_665 ?
Ca1 O2 Ca1 89.52(4) 7_665 4_665 ?
P1 O3 Ca2 142.05(5) . 8 ?
P1 O3 Ca2 96.37(4) . . ?
Ca2 O3 Ca2 117.42(3) 8 . ?
P1 O3 Ca1 90.40(4) . 7_665 ?
Ca2 O3 Ca1 100.02(3) 8 7_665 ?
Ca2 O3 Ca1 99.20(3) . 7_665 ?
Ca2 F1 Ca2 120.0 . 2 ?
Ca2 F1 Ca2 120.0 . 3 ?
Ca2 F1 Ca2 120.0 2 3 ?

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.111




data_Apatite_P1

_publ_requested_journal          'American Mineralogist'
_publ_contact_author_name        
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
_publ_contact_author_address     
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
_publ_contact_author_email       mrucks@princeton.edu
_publ_contact_author_phone       609-258-6769
loop_
_publ_author_name
_publ_author_address
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
'Finkelstein, Gregory J.' ''
'Zhang, Dongzhou' ''
'Dera, Przemyslaw K.' ''
'Duffy, Thomas S.' ''

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_mineral           fluorapatite
_chemical_formula_moiety         '3(O4 P), F, 5(Ca)'
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_compound_source        'Durango, Mexico'
_chemical_formula_weight         504.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.1055 0.1172
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F 0.0045 0.0035
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0024 0.0021
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.0396 0.0346
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   9.3768(3)
_cell_length_b                   9.3768(3)
_cell_length_c                   6.8755(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     523.53(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    889
_cell_measurement_theta_min      2.3701
_cell_measurement_theta_max      19.3196
_exptl_crystal_recrystallization_method none

_exptl_crystal_description       platlet
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      295(2)
_diffrn_ambient_pressure         540000
_exptl_crystal_density_diffrn    3.199
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    0.759
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_source                   'APS, GSECARS, 13BMC'
_diffrn_measurement_device	 '6-circle kappa goniometer'
_diffrn_measurement_device_type  'Dectris Pilatus3 1M Pixel Array Detector'
_diffrn_reflns_number            1585
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.531
_diffrn_reflns_theta_max         19.453
_diffrn_reflns_theta_full        15.094
_diffrn_measured_fraction_theta_max 0.677
_diffrn_measured_fraction_theta_full 0.820
_diffrn_reflns_Laue_measured_fraction_max 0.677
_diffrn_reflns_Laue_measured_fraction_full 0.820
_diffrn_reflns_point_group_measured_fraction_max 0.677
_diffrn_reflns_point_group_measured_fraction_full 0.820
_reflns_number_total             481
_reflns_number_gt                430
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;This data collection was done while the crystal 
was subjected to 0.54 GPa pressure, within a 
Boehler-Almax-type diamond anvil cell with a 70 
degree conical opening. Data were collected along
a single rotation axis ober a 65 degree angular
range.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+0.4882P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         481
_refine_ls_number_parameters     40
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.666667 0.333333 0.00110(14) 0.0080(3) Uani 1 3 d S T P . .
Ca2 Ca -0.00781(10) 0.24184(10) 0.250000 0.0063(2) Uani 1 2 d S T P . .
P1 P 0.36903(12) 0.39847(12) 0.250000 0.0040(3) Uani 1 2 d S T P . .
O1 O 0.4843(4) 0.3260(4) 0.250000 0.0090(6) Uani 1 2 d S T P . .
O2 O 0.4672(4) 0.5882(4) 0.250000 0.0105(6) Uani 1 2 d S T P . .
O3 O 0.2569(2) 0.3417(3) 0.0705(3) 0.0127(5) Uani 1 1 d . . . . .
F1 F 0.000000 0.000000 0.269(10) 0.019(7) Uani 0.5 3 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.396(2) 2_655 ?
Ca1 O1 2.396(2) 3_665 ?
Ca1 O1 2.396(2) . ?
Ca1 O2 2.453(2) 8 ?
Ca1 O2 2.453(2) 9_655 ?
Ca1 O2 2.453(2) 7_665 ?
Ca1 O3 2.803(2) 7_665 ?
Ca1 O3 2.803(2) 8 ?
Ca1 O3 2.803(2) 9_655 ?
Ca1 P1 3.2029(10) 8 ?
Ca1 P1 3.2029(10) 9_655 ?
Ca1 P1 3.2029(10) 7_665 ?
Ca2 F1 2.309(4) . ?
Ca2 F1 2.309(4) 10_556 ?
Ca2 O3 2.345(2) 9 ?
Ca2 O3 2.345(2) 6 ?
Ca2 O2 2.368(3) 3_565 ?
Ca2 O3 2.497(2) 10_556 ?
Ca2 O3 2.497(2) . ?
Ca2 O1 2.679(3) 2 ?
Ca2 P1 3.0747(13) . ?
Ca2 P1 3.2513(12) 2 ?
Ca2 P1 3.4873(13) 3_565 ?
P1 O3 1.533(2) . ?
P1 O3 1.533(2) 10_556 ?
P1 O1 1.537(3) . ?
P1 O2 1.541(3) . ?
F1 F1 0.26(13) 10_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O1 74.62(8) 2_655 3_665 ?
O1 Ca1 O1 74.62(8) 2_655 . ?
O1 Ca1 O1 74.62(8) 3_665 . ?
O1 Ca1 O2 92.66(7) 2_655 8 ?
O1 Ca1 O2 154.44(10) 3_665 8 ?
O1 Ca1 O2 124.00(10) . 8 ?
O1 Ca1 O2 124.00(10) 2_655 9_655 ?
O1 Ca1 O2 92.66(8) 3_665 9_655 ?
O1 Ca1 O2 154.44(10) . 9_655 ?
O2 Ca1 O2 75.95(9) 8 9_655 ?
O1 Ca1 O2 154.44(10) 2_655 7_665 ?
O1 Ca1 O2 124.00(10) 3_665 7_665 ?
O1 Ca1 O2 92.66(7) . 7_665 ?
O2 Ca1 O2 75.95(9) 8 7_665 ?
O2 Ca1 O2 75.95(9) 9_655 7_665 ?
O1 Ca1 O3 142.27(8) 2_655 7_665 ?
O1 Ca1 O3 68.78(8) 3_665 7_665 ?
O1 Ca1 O3 86.99(9) . 7_665 ?
O2 Ca1 O3 124.63(8) 8 7_665 ?
O2 Ca1 O3 67.62(8) 9_655 7_665 ?
O2 Ca1 O3 56.05(8) 7_665 7_665 ?
O1 Ca1 O3 86.99(9) 2_655 8 ?
O1 Ca1 O3 142.27(8) 3_665 8 ?
O1 Ca1 O3 68.78(8) . 8 ?
O2 Ca1 O3 56.05(8) 8 8 ?
O2 Ca1 O3 124.63(8) 9_655 8 ?
O2 Ca1 O3 67.62(8) 7_665 8 ?
O3 Ca1 O3 116.98(3) 7_665 8 ?
O1 Ca1 O3 68.78(8) 2_655 9_655 ?
O1 Ca1 O3 86.99(9) 3_665 9_655 ?
O1 Ca1 O3 142.27(8) . 9_655 ?
O2 Ca1 O3 67.62(8) 8 9_655 ?
O2 Ca1 O3 56.05(8) 9_655 9_655 ?
O2 Ca1 O3 124.63(8) 7_665 9_655 ?
O3 Ca1 O3 116.98(3) 7_665 9_655 ?
O3 Ca1 O3 116.98(3) 8 9_655 ?
O1 Ca1 P1 93.11(7) 2_655 8 ?
O1 Ca1 P1 166.65(6) 3_665 8 ?
O1 Ca1 P1 97.34(7) . 8 ?
O2 Ca1 P1 27.80(7) 8 8 ?
O2 Ca1 P1 98.69(6) 9_655 8 ?
O2 Ca1 P1 66.15(7) 7_665 8 ?
O3 Ca1 P1 122.18(5) 7_665 8 ?
O3 Ca1 P1 28.60(4) 8 8 ?
O3 Ca1 P1 93.51(5) 9_655 8 ?
O1 Ca1 P1 97.34(7) 2_655 9_655 ?
O1 Ca1 P1 93.11(7) 3_665 9_655 ?
O1 Ca1 P1 166.65(6) . 9_655 ?
O2 Ca1 P1 66.15(7) 8 9_655 ?
O2 Ca1 P1 27.80(7) 9_655 9_655 ?
O2 Ca1 P1 98.69(6) 7_665 9_655 ?
O3 Ca1 P1 93.51(5) 7_665 9_655 ?
O3 Ca1 P1 122.18(5) 8 9_655 ?
O3 Ca1 P1 28.60(4) 9_655 9_655 ?
P1 Ca1 P1 93.68(2) 8 9_655 ?
O1 Ca1 P1 166.65(6) 2_655 7_665 ?
O1 Ca1 P1 97.34(7) 3_665 7_665 ?
O1 Ca1 P1 93.11(7) . 7_665 ?
O2 Ca1 P1 98.69(6) 8 7_665 ?
O2 Ca1 P1 66.15(7) 9_655 7_665 ?
O2 Ca1 P1 27.80(7) 7_665 7_665 ?
O3 Ca1 P1 28.60(4) 7_665 7_665 ?
O3 Ca1 P1 93.51(5) 8 7_665 ?
O3 Ca1 P1 122.18(5) 9_655 7_665 ?
P1 Ca1 P1 93.68(2) 8 7_665 ?
P1 Ca1 P1 93.68(2) 9_655 7_665 ?
F1 Ca2 F1 6(3) . 10_556 ?
F1 Ca2 O3 105.9(16) . 9 ?
F1 Ca2 O3 99.7(16) 10_556 9 ?
F1 Ca2 O3 99.7(16) . 6 ?
F1 Ca2 O3 105.9(16) 10_556 6 ?
O3 Ca2 O3 140.01(13) 9 6 ?
F1 Ca2 O2 152.0(2) . 3_565 ?
F1 Ca2 O2 152.0(2) 10_556 3_565 ?
O3 Ca2 O2 85.73(6) 9 3_565 ?
O3 Ca2 O2 85.73(6) 6 3_565 ?
F1 Ca2 O3 80.0(8) . 10_556 ?
F1 Ca2 O3 83.3(8) 10_556 10_556 ?
O3 Ca2 O3 136.04(8) 9 10_556 ?
O3 Ca2 O3 77.95(5) 6 10_556 ?
O2 Ca2 O3 74.27(9) 3_565 10_556 ?
F1 Ca2 O3 83.3(8) . . ?
F1 Ca2 O3 80.0(8) 10_556 . ?
O3 Ca2 O3 77.96(5) 9 . ?
O3 Ca2 O3 136.04(8) 6 . ?
O2 Ca2 O3 74.27(9) 3_565 . ?
O3 Ca2 O3 59.21(9) 10_556 . ?
F1 Ca2 O1 106.88(8) . 2 ?
F1 Ca2 O1 106.88(8) 10_556 2 ?
O3 Ca2 O1 71.72(6) 9 2 ?
O3 Ca2 O1 71.72(6) 6 2 ?
O2 Ca2 O1 100.90(11) 3_565 2 ?
O3 Ca2 O1 149.59(5) 10_556 2 ?
O3 Ca2 O1 149.59(5) . 2 ?
F1 Ca2 P1 82.87(3) . . ?
F1 Ca2 P1 82.87(3) 10_556 . ?
O3 Ca2 P1 106.62(6) 9 . ?
O3 Ca2 P1 106.62(6) 6 . ?
O2 Ca2 P1 69.34(9) 3_565 . ?
O3 Ca2 P1 29.70(5) 10_556 . ?
O3 Ca2 P1 29.70(5) . . ?
O1 Ca2 P1 170.24(7) 2 . ?
F1 Ca2 P1 78.94(4) . 2 ?
F1 Ca2 P1 78.94(4) 10_556 2 ?
O3 Ca2 P1 77.69(5) 9 2 ?
O3 Ca2 P1 77.69(5) 6 2 ?
O2 Ca2 P1 128.88(9) 3_565 2 ?
O3 Ca2 P1 144.41(5) 10_556 2 ?
O3 Ca2 P1 144.41(5) . 2 ?
O1 Ca2 P1 27.98(7) 2 2 ?
P1 Ca2 P1 161.78(4) . 2 ?
F1 Ca2 P1 172.7(7) . 3_565 ?
F1 Ca2 P1 172.7(7) 10_556 3_565 ?
O3 Ca2 P1 79.03(6) 9 3_565 ?
O3 Ca2 P1 79.03(6) 6 3_565 ?
O2 Ca2 P1 21.25(8) 3_565 3_565 ?
O3 Ca2 P1 92.68(6) 10_556 3_565 ?
O3 Ca2 P1 92.68(6) . 3_565 ?
O1 Ca2 P1 79.65(7) 2 3_565 ?
P1 Ca2 P1 90.59(4) . 3_565 ?
P1 Ca2 P1 107.63(4) 2 3_565 ?
F1 Ca2 Ca1 130.2(9) . 1_455 ?
F1 Ca2 Ca1 126.6(10) 10_556 1_455 ?
O3 Ca2 Ca1 44.37(6) 9 1_455 ?
O3 Ca2 Ca1 95.71(7) 6 1_455 ?
O2 Ca2 Ca1 75.78(8) 3_565 1_455 ?
O3 Ca2 Ca1 149.75(6) 10_556 1_455 ?
O3 Ca2 Ca1 115.83(5) . 1_455 ?
O1 Ca2 Ca1 36.39(4) 2 1_455 ?
P1 Ca2 Ca1 136.44(3) . 1_455 ?
P1 Ca2 Ca1 58.61(2) 2 1_455 ?
P1 Ca2 Ca1 57.09(2) 3_565 1_455 ?
O3 P1 O3 107.16(17) . 10_556 ?
O3 P1 O1 110.98(11) . . ?
O3 P1 O1 110.98(11) 10_556 . ?
O3 P1 O2 108.09(12) . . ?
O3 P1 O2 108.09(12) 10_556 . ?
O1 P1 O2 111.37(18) . . ?
O3 P1 Ca2 53.81(8) . . ?
O3 P1 Ca2 53.81(8) 10_556 . ?
O1 P1 Ca2 133.06(13) . . ?
O2 P1 Ca2 115.57(13) . . ?
O3 P1 Ca1 112.55(9) . 4_665 ?
O3 P1 Ca1 61.05(10) 10_556 4_665 ?
O1 P1 Ca1 136.01(8) . 4_665 ?
O2 P1 Ca1 47.93(8) . 4_665 ?
Ca2 P1 Ca1 80.14(3) . 4_665 ?
O3 P1 Ca1 61.06(10) . 7_665 ?
O3 P1 Ca1 112.55(9) 10_556 7_665 ?
O1 P1 Ca1 136.01(8) . 7_665 ?
O2 P1 Ca1 47.93(8) . 7_665 ?
Ca2 P1 Ca1 80.14(3) . 7_665 ?
Ca1 P1 Ca1 65.23(4) 4_665 7_665 ?
O3 P1 Ca2 79.57(10) . 3 ?
O3 P1 Ca2 79.57(10) 10_556 3 ?
O1 P1 Ca2 54.84(13) . 3 ?
O2 P1 Ca2 166.21(13) . 3 ?
Ca2 P1 Ca2 78.22(4) . 3 ?
Ca1 P1 Ca2 140.56(2) 4_665 3 ?
Ca1 P1 Ca2 140.56(2) 7_665 3 ?
O3 P1 Ca2 122.66(9) . 2_665 ?
O3 P1 Ca2 122.66(9) 10_556 2_665 ?
O1 P1 Ca2 77.53(13) . 2_665 ?
O2 P1 Ca2 33.84(12) . 2_665 ?
Ca2 P1 Ca2 149.41(4) . 2_665 ?
Ca1 P1 Ca2 74.20(2) 4_665 2_665 ?
Ca1 P1 Ca2 74.20(2) 7_665 2_665 ?
Ca2 P1 Ca2 132.37(4) 3 2_665 ?
P1 O1 Ca1 129.54(9) . 10_556 ?
P1 O1 Ca1 129.54(9) . . ?
Ca1 O1 Ca1 91.16(10) 10_556 . ?
P1 O1 Ca2 97.18(15) . 3 ?
Ca1 O1 Ca2 102.06(10) 10_556 3 ?
Ca1 O1 Ca2 102.06(10) . 3 ?
P1 O2 Ca2 124.91(18) . 2_665 ?
P1 O2 Ca1 104.26(12) . 7_665 ?
Ca2 O2 Ca1 113.92(10) 2_665 7_665 ?
P1 O2 Ca1 104.26(12) . 4_665 ?
Ca2 O2 Ca1 113.92(10) 2_665 4_665 ?
Ca1 O2 Ca1 89.45(11) 7_665 4_665 ?
P1 O3 Ca2 142.06(12) . 8 ?
P1 O3 Ca2 96.49(10) . . ?
Ca2 O3 Ca2 117.42(9) 8 . ?
P1 O3 Ca1 90.34(11) . 7_665 ?
Ca2 O3 Ca1 99.82(8) 8 7_665 ?
Ca2 O3 Ca1 99.23(8) . 7_665 ?
F1 F1 Ca2 86.8(17) 10_556 2 ?
F1 F1 Ca2 86.8(16) 10_556 3 ?
Ca2 F1 Ca2 119.7(3) 2 3 ?
F1 F1 Ca2 86.8(16) 10_556 . ?
Ca2 F1 Ca2 119.7(3) 2 . ?
Ca2 F1 Ca2 119.7(3) 3 . ?

_refine_diff_density_max         0.590
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.176




data_Apatite_P2
_publ_requested_journal          'American Mineralogist'
_publ_contact_author_name        
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
_publ_contact_author_address     
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
_publ_contact_author_email       mrucks@princeton.edu
_publ_contact_author_phone       609-258-6769
loop_
_publ_author_name
_publ_author_address
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
'Finkelstein, Gregory J.' ''
'Zhang, Dongzhou' ''
'Dera, Przemyslaw K.' ''
'Duffy, Thomas S.' ''

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_mineral           fluorapatite
_chemical_formula_moiety         '3(O4 P), F, 5(Ca)'
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_compound_source        'Durango, Mexico'
_chemical_formula_weight         504.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.1055 0.1172
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F 0.0045 0.0035
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0024 0.0021
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.0396 0.0346
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   9.2892(3)
_cell_length_b                   9.2892(3)
_cell_length_c                   6.8342(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     510.71(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1012
_cell_measurement_theta_min      2.3878
_cell_measurement_theta_max      21.2095

_exptl_crystal_description       platlet
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      295(2)
_diffrn_ambient_pressure         2900000
_exptl_crystal_density_diffrn    3.279
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    0.778
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, GSECARS, 13BMC'
_diffrn_measurement_device	 '6-circle kappa goniometer'
_diffrn_measurement_device_type  'Dectris Pilatus3 1M Pixel Array Detector'
_diffrn_reflns_number            1644
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.546
_diffrn_reflns_theta_max         19.483
_diffrn_reflns_theta_full        15.094
_diffrn_measured_fraction_theta_max 0.701
_diffrn_measured_fraction_theta_full 0.850
_diffrn_reflns_Laue_measured_fraction_max 0.701
_diffrn_reflns_Laue_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_point_group_measured_fraction_full 0.850
_reflns_number_total             494
_reflns_number_gt                441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;This data collection was done while the crystal 
was subjected to 2.9 GPa pressure, within a 
Boehler-Almax-type diamond anvil cell with a 70 
degree conical opening. Data were collected along
a single rotation axis ober a 65 degree angular
range.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0865P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         494
_refine_ls_number_parameters     40
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.666667 0.333333 0.00080(15) 0.0075(3) Uani 1 3 d S T P . .
Ca2 Ca -0.00993(10) 0.23996(10) 0.250000 0.0059(3) Uani 1 2 d S T P . .
P1 P 0.36881(12) 0.39821(12) 0.250000 0.0036(3) Uani 1 2 d S T P . .
O1 O 0.4845(3) 0.3256(4) 0.250000 0.0087(6) Uani 1 2 d S T P . .
O2 O 0.4678(4) 0.5894(4) 0.250000 0.0108(6) Uani 1 2 d S T P . .
O3 O 0.2555(2) 0.3412(3) 0.0694(3) 0.0132(5) Uani 1 1 d . . . . .
F1 F 0.000000 0.000000 0.269(11) 0.023(8) Uani 0.5 3 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.3766(19) 2_655 ?
Ca1 O1 2.3766(19) 3_665 ?
Ca1 O1 2.3766(19) . ?
Ca1 O2 2.431(2) 8 ?
Ca1 O2 2.431(2) 9_655 ?
Ca1 O2 2.431(2) 7_665 ?
Ca1 O3 2.776(3) 9_655 ?
Ca1 O3 2.776(3) 8 ?
Ca1 O3 2.776(3) 7_665 ?
Ca1 P1 3.1760(10) 8 ?
Ca1 P1 3.1760(10) 9_655 ?
Ca1 P1 3.1760(10) 7_665 ?
Ca2 F1 2.280(4) 10_556 ?
Ca2 F1 2.280(4) . ?
Ca2 O3 2.320(2) 9 ?
Ca2 O3 2.320(2) 6 ?
Ca2 O2 2.355(3) 3_565 ?
Ca2 O3 2.484(2) . ?
Ca2 O3 2.484(2) 10_556 ?
Ca2 O1 2.637(3) 2 ?
Ca2 P1 3.0606(13) . ?
Ca2 P1 3.2008(12) 2 ?
Ca2 P1 3.4660(13) 3_565 ?
P1 O1 1.528(3) . ?
P1 O3 1.534(2) 10_556 ?
P1 O3 1.535(2) . ?
P1 O2 1.538(3) . ?
F1 F1 0.26(15) 10_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O1 74.32(8) 2_655 3_665 ?
O1 Ca1 O1 74.32(8) 2_655 . ?
O1 Ca1 O1 74.32(8) 3_665 . ?
O1 Ca1 O2 92.92(7) 2_655 8 ?
O1 Ca1 O2 154.40(10) 3_665 8 ?
O1 Ca1 O2 124.26(10) . 8 ?
O1 Ca1 O2 124.26(10) 2_655 9_655 ?
O1 Ca1 O2 92.92(7) 3_665 9_655 ?
O1 Ca1 O2 154.40(10) . 9_655 ?
O2 Ca1 O2 75.78(8) 8 9_655 ?
O1 Ca1 O2 154.40(10) 2_655 7_665 ?
O1 Ca1 O2 124.26(10) 3_665 7_665 ?
O1 Ca1 O2 92.92(7) . 7_665 ?
O2 Ca1 O2 75.78(8) 8 7_665 ?
O2 Ca1 O2 75.78(8) 9_655 7_665 ?
O1 Ca1 O3 68.57(8) 2_655 9_655 ?
O1 Ca1 O3 87.16(9) 3_665 9_655 ?
O1 Ca1 O3 141.83(8) . 9_655 ?
O2 Ca1 O3 67.39(8) 8 9_655 ?
O2 Ca1 O3 56.57(8) 9_655 9_655 ?
O2 Ca1 O3 124.75(8) 7_665 9_655 ?
O1 Ca1 O3 87.16(9) 2_655 8 ?
O1 Ca1 O3 141.83(8) 3_665 8 ?
O1 Ca1 O3 68.57(8) . 8 ?
O2 Ca1 O3 56.57(8) 8 8 ?
O2 Ca1 O3 124.75(8) 9_655 8 ?
O2 Ca1 O3 67.39(8) 7_665 8 ?
O3 Ca1 O3 117.08(3) 9_655 8 ?
O1 Ca1 O3 141.83(8) 2_655 7_665 ?
O1 Ca1 O3 68.57(8) 3_665 7_665 ?
O1 Ca1 O3 87.16(9) . 7_665 ?
O2 Ca1 O3 124.75(8) 8 7_665 ?
O2 Ca1 O3 67.39(8) 9_655 7_665 ?
O2 Ca1 O3 56.57(8) 7_665 7_665 ?
O3 Ca1 O3 117.08(3) 9_655 7_665 ?
O3 Ca1 O3 117.08(3) 8 7_665 ?
O1 Ca1 P1 93.36(6) 2_655 8 ?
O1 Ca1 P1 166.54(6) 3_665 8 ?
O1 Ca1 P1 97.41(7) . 8 ?
O2 Ca1 P1 28.03(7) 8 8 ?
O2 Ca1 P1 98.63(6) 9_655 8 ?
O2 Ca1 P1 65.86(7) 7_665 8 ?
O3 Ca1 P1 93.43(5) 9_655 8 ?
O3 Ca1 P1 28.89(5) 8 8 ?
O3 Ca1 P1 122.41(5) 7_665 8 ?
O1 Ca1 P1 97.41(7) 2_655 9_655 ?
O1 Ca1 P1 93.36(6) 3_665 9_655 ?
O1 Ca1 P1 166.54(6) . 9_655 ?
O2 Ca1 P1 65.86(7) 8 9_655 ?
O2 Ca1 P1 28.03(7) 9_655 9_655 ?
O2 Ca1 P1 98.63(6) 7_665 9_655 ?
O3 Ca1 P1 28.89(5) 9_655 9_655 ?
O3 Ca1 P1 122.41(5) 8 9_655 ?
O3 Ca1 P1 93.43(5) 7_665 9_655 ?
P1 Ca1 P1 93.62(3) 8 9_655 ?
O1 Ca1 P1 166.54(6) 2_655 7_665 ?
O1 Ca1 P1 97.41(7) 3_665 7_665 ?
O1 Ca1 P1 93.36(6) . 7_665 ?
O2 Ca1 P1 98.63(6) 8 7_665 ?
O2 Ca1 P1 65.86(7) 9_655 7_665 ?
O2 Ca1 P1 28.03(7) 7_665 7_665 ?
O3 Ca1 P1 122.41(5) 9_655 7_665 ?
O3 Ca1 P1 93.43(5) 8 7_665 ?
O3 Ca1 P1 28.89(5) 7_665 7_665 ?
P1 Ca1 P1 93.62(3) 8 7_665 ?
P1 Ca1 P1 93.62(3) 9_655 7_665 ?
F1 Ca2 F1 6(4) 10_556 . ?
F1 Ca2 O3 99.8(19) 10_556 9 ?
F1 Ca2 O3 106.0(19) . 9 ?
F1 Ca2 O3 106.0(19) 10_556 6 ?
F1 Ca2 O3 99.8(19) . 6 ?
O3 Ca2 O3 140.38(14) 9 6 ?
F1 Ca2 O2 151.1(2) 10_556 3_565 ?
F1 Ca2 O2 151.1(2) . 3_565 ?
O3 Ca2 O2 85.80(6) 9 3_565 ?
O3 Ca2 O2 85.80(6) 6 3_565 ?
F1 Ca2 O3 79.9(10) 10_556 . ?
F1 Ca2 O3 83.1(10) . . ?
O3 Ca2 O3 77.49(5) 9 . ?
O3 Ca2 O3 135.94(9) 6 . ?
O2 Ca2 O3 73.67(8) 3_565 . ?
F1 Ca2 O3 83.1(10) 10_556 10_556 ?
F1 Ca2 O3 79.9(10) . 10_556 ?
O3 Ca2 O3 135.94(9) 9 10_556 ?
O3 Ca2 O3 77.49(5) 6 10_556 ?
O2 Ca2 O3 73.67(8) 3_565 10_556 ?
O3 Ca2 O3 59.61(10) . 10_556 ?
F1 Ca2 O1 107.67(8) 10_556 2 ?
F1 Ca2 O1 107.67(8) . 2 ?
O3 Ca2 O1 71.89(6) 9 2 ?
O3 Ca2 O1 71.89(6) 6 2 ?
O2 Ca2 O1 101.01(10) 3_565 2 ?
O3 Ca2 O1 149.26(5) . 2 ?
O3 Ca2 O1 149.26(5) 10_556 2 ?
F1 Ca2 P1 82.58(4) 10_556 . ?
F1 Ca2 P1 82.58(4) . . ?
O3 Ca2 P1 106.37(6) 9 . ?
O3 Ca2 P1 106.37(6) 6 . ?
O2 Ca2 P1 68.72(8) 3_565 . ?
O3 Ca2 P1 29.89(5) . . ?
O3 Ca2 P1 29.89(5) 10_556 . ?
O1 Ca2 P1 169.74(7) 2 . ?
F1 Ca2 P1 79.42(4) 10_556 2 ?
F1 Ca2 P1 79.42(4) . 2 ?
O3 Ca2 P1 77.90(6) 9 2 ?
O3 Ca2 P1 77.90(6) 6 2 ?
O2 Ca2 P1 129.31(8) 3_565 2 ?
O3 Ca2 P1 144.42(6) . 2 ?
O3 Ca2 P1 144.42(6) 10_556 2 ?
O1 Ca2 P1 28.29(6) 2 2 ?
P1 Ca2 P1 161.97(4) . 2 ?
F1 Ca2 P1 172.1(8) 10_556 3_565 ?
F1 Ca2 P1 172.1(8) . 3_565 ?
O3 Ca2 P1 79.09(6) 9 3_565 ?
O3 Ca2 P1 79.09(6) 6 3_565 ?
O2 Ca2 P1 21.46(8) 3_565 3_565 ?
O3 Ca2 P1 92.22(6) . 3_565 ?
O3 Ca2 P1 92.22(6) 10_556 3_565 ?
O1 Ca2 P1 79.55(6) 2 3_565 ?
P1 Ca2 P1 90.18(4) . 3_565 ?
P1 Ca2 P1 107.85(4) 2 3_565 ?
F1 Ca2 Ca1 127.1(11) 10_556 1_455 ?
F1 Ca2 Ca1 130.7(10) . 1_455 ?
O3 Ca2 Ca1 44.40(7) 9 1_455 ?
O3 Ca2 Ca1 96.04(7) 6 1_455 ?
O2 Ca2 Ca1 75.97(7) 3_565 1_455 ?
O3 Ca2 Ca1 115.27(6) . 1_455 ?
O3 Ca2 Ca1 149.31(6) 10_556 1_455 ?
O1 Ca2 Ca1 36.43(4) 2 1_455 ?
P1 Ca2 Ca1 136.03(3) . 1_455 ?
P1 Ca2 Ca1 58.86(2) 2 1_455 ?
P1 Ca2 Ca1 57.124(19) 3_565 1_455 ?
O1 P1 O3 111.10(11) . 10_556 ?
O1 P1 O3 111.10(11) . . ?
O3 P1 O3 107.13(18) 10_556 . ?
O1 P1 O2 111.32(16) . . ?
O3 P1 O2 108.01(12) 10_556 . ?
O3 P1 O2 108.01(12) . . ?
O1 P1 Ca2 132.93(13) . . ?
O3 P1 Ca2 53.77(9) 10_556 . ?
O3 P1 Ca2 53.77(9) . . ?
O2 P1 Ca2 115.75(11) . . ?
O1 P1 Ca1 135.95(8) . 4_665 ?
O3 P1 Ca1 60.93(10) 10_556 4_665 ?
O3 P1 Ca1 112.49(10) . 4_665 ?
O2 P1 Ca1 47.95(8) . 4_665 ?
Ca2 P1 Ca1 80.30(2) . 4_665 ?
O1 P1 Ca1 135.95(8) . 7_665 ?
O3 P1 Ca1 112.49(10) 10_556 7_665 ?
O3 P1 Ca1 60.93(10) . 7_665 ?
O2 P1 Ca1 47.95(8) . 7_665 ?
Ca2 P1 Ca1 80.30(2) . 7_665 ?
Ca1 P1 Ca1 65.32(4) 4_665 7_665 ?
O1 P1 Ca2 54.91(12) . 3 ?
O3 P1 Ca2 79.66(10) 10_556 3 ?
O3 P1 Ca2 79.66(10) . 3 ?
O2 P1 Ca2 166.22(12) . 3 ?
Ca2 P1 Ca2 78.03(4) . 3 ?
Ca1 P1 Ca2 140.53(2) 4_665 3 ?
Ca1 P1 Ca2 140.53(2) 7_665 3 ?
O1 P1 Ca2 77.25(13) . 2_665 ?
O3 P1 Ca2 122.69(10) 10_556 2_665 ?
O3 P1 Ca2 122.69(10) . 2_665 ?
O2 P1 Ca2 34.07(11) . 2_665 ?
Ca2 P1 Ca2 149.82(4) . 2_665 ?
Ca1 P1 Ca2 74.39(2) 4_665 2_665 ?
Ca1 P1 Ca2 74.39(2) 7_665 2_665 ?
Ca2 P1 Ca2 132.15(4) 3 2_665 ?
O1 P1 Ca1 31.20(5) . 10_556 ?
O3 P1 Ca1 90.79(8) 10_556 10_556 ?
O3 P1 Ca1 141.83(10) . 10_556 ?
O2 P1 Ca1 97.44(10) . 10_556 ?
Ca2 P1 Ca1 136.49(3) . 10_556 ?
Ca1 P1 Ca1 105.677(15) 4_665 10_556 ?
Ca1 P1 Ca1 142.03(3) 7_665 10_556 ?
Ca2 P1 Ca1 70.59(2) 3 10_556 ?
Ca2 P1 Ca1 67.74(2) 2_665 10_556 ?
O1 P1 Ca1 31.20(5) . . ?
O3 P1 Ca1 141.83(10) 10_556 . ?
O3 P1 Ca1 90.79(8) . . ?
O2 P1 Ca1 97.44(10) . . ?
Ca2 P1 Ca1 136.49(3) . . ?
Ca1 P1 Ca1 142.03(3) 4_665 . ?
Ca1 P1 Ca1 105.677(15) 7_665 . ?
Ca2 P1 Ca1 70.59(2) 3 . ?
Ca2 P1 Ca1 67.74(2) 2_665 . ?
Ca1 P1 Ca1 57.38(3) 10_556 . ?
P1 O1 Ca1 129.34(9) . 10_556 ?
P1 O1 Ca1 129.34(9) . . ?
Ca1 O1 Ca1 91.55(10) 10_556 . ?
P1 O1 Ca2 96.80(14) . 3 ?
Ca1 O1 Ca2 102.34(9) 10_556 3 ?
Ca1 O1 Ca2 102.34(9) . 3 ?
P1 O2 Ca2 124.47(16) . 2_665 ?
P1 O2 Ca1 104.02(11) . 7_665 ?
Ca2 O2 Ca1 114.35(9) 2_665 7_665 ?
P1 O2 Ca1 104.02(11) . 4_665 ?
Ca2 O2 Ca1 114.35(9) 2_665 4_665 ?
Ca1 O2 Ca1 89.67(10) 7_665 4_665 ?
P1 O3 Ca2 142.16(12) . 8 ?
P1 O3 Ca2 96.34(11) . . ?
Ca2 O3 Ca2 117.42(9) 8 . ?
P1 O3 Ca1 90.18(11) . 7_665 ?
Ca2 O3 Ca1 99.82(9) 8 7_665 ?
Ca2 O3 Ca1 99.61(8) . 7_665 ?
F1 F1 Ca2 87(2) 10_556 2 ?
F1 F1 Ca2 86.8(19) 10_556 3 ?
Ca2 F1 Ca2 119.7(4) 2 3 ?
F1 F1 Ca2 86.8(19) 10_556 . ?
Ca2 F1 Ca2 119.7(4) 2 . ?
Ca2 F1 Ca2 119.7(4) 3 . ?

_refine_diff_density_max         1.176
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.237




data_Apatite_P3
_publ_requested_journal          'American Mineralogist'
_publ_contact_author_name        
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
_publ_contact_author_address     
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
_publ_contact_author_email       mrucks@princeton.edu
_publ_contact_author_phone       609-258-6769
loop_
_publ_author_name
_publ_author_address
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
'Finkelstein, Gregory J.' ''
'Zhang, Dongzhou' ''
'Dera, Przemyslaw K.' ''
'Duffy, Thomas S.' ''

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_mineral           fluorapatite
_chemical_formula_moiety         '3(O4 P), F, 5(Ca)'
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_compound_source        'Durango, Mexico'
_chemical_formula_weight         504.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.1055 0.1172
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F 0.0045 0.0035
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0024 0.0021
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.0396 0.0346
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system       hexagonal
_space_group_IT_number            176
_space_group_name_H-M_alt         'P 63/m'
_space_group_name_Hall            '-P 6c'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-x, -y, z+1/2'
 'y, -x+y, z+1/2'
 'x-y, x, z+1/2'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 'x, y, -z-1/2'
 '-y, x-y, -z-1/2'
 '-x+y, -x, -z-1/2'
 
_cell_length_a                    9.2059(3)
_cell_length_b                    9.2059(3)
_cell_length_c                    6.7930(5)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      498.57(5)
_cell_formula_units_Z             2
_cell_measurement_temperature     295(2)
_cell_measurement_reflns_used    975
_cell_measurement_theta_min      2.4053
_cell_measurement_theta_max      19.4076

_exptl_crystal_description       platlet
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      295(2)
_diffrn_ambient_pressure         5600000
_exptl_crystal_density_diffrn     3.359          
_exptl_crystal_F_000              500
_exptl_crystal_size_max           0.018
_exptl_crystal_size_mid           0.018
_exptl_crystal_size_min           0.008
_exptl_absorpt_coefficient_mu     0.797
_shelx_estimated_absorpt_T_min    0.986
_shelx_estimated_absorpt_T_max    0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6050
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, GSECARS, 13BMC'
_diffrn_measurement_device	 '6-circle kappa goniometer'
_diffrn_measurement_device_type  'Dectris Pilatus3 1M Pixel Array Detector'
_diffrn_reflns_number             1595
_diffrn_reflns_av_unetI/netI      0.0409
_diffrn_reflns_av_R_equivalents   0.0417
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          1.560
_diffrn_reflns_theta_max          19.445
_diffrn_reflns_theta_full         15.094
_diffrn_measured_fraction_theta_max   0.704
_diffrn_measured_fraction_theta_full  0.855
_diffrn_reflns_Laue_measured_fraction_max    0.704
_diffrn_reflns_Laue_measured_fraction_full   0.855
_diffrn_reflns_point_group_measured_fraction_max   0.704
_diffrn_reflns_point_group_measured_fraction_full  0.855
_reflns_number_total              479
_reflns_number_gt                 429
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;This data collection was done while the crystal 
was subjected to 5.6 GPa pressure, within a 
Boehler-Almax-type diamond anvil cell with a 70 
degree conical opening. Data were collected along
a single rotation axis ober a 65 degree angular
range.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0498P)²+0.6618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      'Intrinsic Phasing'
_atom_sites_solution_secondary    ?
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          479
_refine_ls_number_parameters      40
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.0386
_refine_ls_R_factor_gt            0.0351
_refine_ls_wR_factor_ref          0.0983
_refine_ls_wR_factor_gt           0.0946
_refine_ls_goodness_of_fit_ref    1.128
_refine_ls_restrained_S_all       1.128
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ca1 Ca 0.666667 0.333333 0.00036(15) 0.0079(3) Uani 1 3 d S T P . .
Ca2 Ca -0.01150(10) 0.23834(10) 0.250000 0.0058(2) Uani 1 2 d S T P . .
P1 P 0.36851(12) 0.39818(12) 0.250000 0.0039(2) Uani 1 2 d S T P . .
O1 O 0.4699(4) 0.5901(4) 0.250000 0.0119(6) Uani 1 2 d S T P . .
O2 O 0.4837(3) 0.3233(4) 0.250000 0.0073(6) Uani 1 2 d S T P . .
O3 O 0.2551(3) 0.3411(3) 0.0686(3) 0.0145(5) Uani 1 1 d . . . . .
F1 F 0.000000 0.000000 0.274(8) 0.029(7) Uani 0.5 3 d S TU P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Ca1 O2 2.359(2) . ?
Ca1 O2 2.359(2) 3_665 ?
Ca1 O2 2.359(2) 2_655 ?
Ca1 O1 2.420(2) 8 ?
Ca1 O1 2.420(2) 9_655 ?
Ca1 O1 2.420(2) 7_665 ?
Ca1 O3 2.750(3) 9_655 ?
Ca1 O3 2.750(3) 8 ?
Ca1 O3 2.750(3) 7_665 ?
Ca1 P1 3.1475(10) 8 ?
Ca1 P1 3.1475(10) 9_655 ?
Ca1 P1 3.1475(10) 7_665 ?
Ca2 F1 2.255(4) 10_556 ?
Ca2 F1 2.255(4) . ?
Ca2 O3 2.299(2) 9 ?
Ca2 O3 2.299(2) 6 ?
Ca2 O1 2.330(3) 3_565 ?
Ca2 O3 2.473(2) . ?
Ca2 O3 2.473(2) 10_556 ?
Ca2 O2 2.588(3) 2 ?
Ca2 P1 3.0423(13) . ?
Ca2 P1 3.1585(13) 2 ?
Ca2 P1 3.4455(13) 3_565 ?
P1 O2 1.527(3) . ?
P1 O3 1.529(2) 10_556 ?
P1 O3 1.529(2) . ?
P1 O1 1.531(3) . ?
F1 F1 0.33(12) 10_556 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2 Ca1 O2 74.03(8) . 3_665 ?
O2 Ca1 O2 74.03(8) . 2_655 ?
O2 Ca1 O2 74.03(8) 3_665 2_655 ?
O2 Ca1 O1 124.10(9) . 8 ?
O2 Ca1 O1 154.57(10) 3_665 8 ?
O2 Ca1 O1 92.98(7) 2_655 8 ?
O2 Ca1 O1 154.57(10) . 9_655 ?
O2 Ca1 O1 92.98(7) 3_665 9_655 ?
O2 Ca1 O1 124.10(9) 2_655 9_655 ?
O1 Ca1 O1 76.06(8) 8 9_655 ?
O2 Ca1 O1 92.98(7) . 7_665 ?
O2 Ca1 O1 124.10(9) 3_665 7_665 ?
O2 Ca1 O1 154.57(10) 2_655 7_665 ?
O1 Ca1 O1 76.06(8) 8 7_665 ?
O1 Ca1 O1 76.06(8) 9_655 7_665 ?
O2 Ca1 O3 141.31(8) . 9_655 ?
O2 Ca1 O3 87.59(9) 3_665 9_655 ?
O2 Ca1 O3 68.21(8) 2_655 9_655 ?
O1 Ca1 O3 67.15(9) 8 9_655 ?
O1 Ca1 O3 56.91(8) 9_655 9_655 ?
O1 Ca1 O3 125.12(8) 7_665 9_655 ?
O2 Ca1 O3 68.21(8) . 8 ?
O2 Ca1 O3 141.31(8) 3_665 8 ?
O2 Ca1 O3 87.59(9) 2_655 8 ?
O1 Ca1 O3 56.91(8) 8 8 ?
O1 Ca1 O3 125.12(8) 9_655 8 ?
O1 Ca1 O3 67.15(9) 7_665 8 ?
O3 Ca1 O3 117.16(3) 9_655 8 ?
O2 Ca1 O3 87.59(9) . 7_665 ?
O2 Ca1 O3 68.21(8) 3_665 7_665 ?
O2 Ca1 O3 141.31(8) 2_655 7_665 ?
O1 Ca1 O3 125.12(8) 8 7_665 ?
O1 Ca1 O3 67.15(9) 9_655 7_665 ?
O1 Ca1 O3 56.91(8) 7_665 7_665 ?
O3 Ca1 O3 117.16(3) 9_655 7_665 ?
O3 Ca1 O3 117.16(3) 8 7_665 ?
O2 Ca1 P1 97.21(6) . 8 ?
O2 Ca1 P1 166.51(6) 3_665 8 ?
O2 Ca1 P1 93.86(6) 2_655 8 ?
O1 Ca1 P1 28.25(7) 8 8 ?
O1 Ca1 P1 98.87(6) 9_655 8 ?
O1 Ca1 P1 65.63(7) 7_665 8 ?
O3 Ca1 P1 93.48(5) 9_655 8 ?
O3 Ca1 P1 29.06(5) 8 8 ?
O3 Ca1 P1 122.51(6) 7_665 8 ?
O2 Ca1 P1 166.51(6) . 9_655 ?
O2 Ca1 P1 93.86(6) 3_665 9_655 ?
O2 Ca1 P1 97.21(6) 2_655 9_655 ?
O1 Ca1 P1 65.63(7) 8 9_655 ?
O1 Ca1 P1 28.25(7) 9_655 9_655 ?
O1 Ca1 P1 98.87(6) 7_665 9_655 ?
O3 Ca1 P1 29.06(5) 9_655 9_655 ?
O3 Ca1 P1 122.51(6) 8 9_655 ?
O3 Ca1 P1 93.48(5) 7_665 9_655 ?
P1 Ca1 P1 93.56(3) 8 9_655 ?
O2 Ca1 P1 93.87(6) . 7_665 ?
O2 Ca1 P1 97.21(6) 3_665 7_665 ?
O2 Ca1 P1 166.51(6) 2_655 7_665 ?
O1 Ca1 P1 98.87(6) 8 7_665 ?
O1 Ca1 P1 65.63(7) 9_655 7_665 ?
O1 Ca1 P1 28.25(7) 7_665 7_665 ?
O3 Ca1 P1 122.51(6) 9_655 7_665 ?
O3 Ca1 P1 93.48(5) 8 7_665 ?
O3 Ca1 P1 29.06(5) 7_665 7_665 ?
P1 Ca1 P1 93.56(3) 8 7_665 ?
P1 Ca1 P1 93.56(3) 9_655 7_665 ?
F1 Ca2 F1 8(3) 10_556 . ?
F1 Ca2 O3 99.1(14) 10_556 9 ?
F1 Ca2 O3 107.1(14) . 9 ?
F1 Ca2 O3 107.1(14) 10_556 6 ?
F1 Ca2 O3 99.1(14) . 6 ?
O3 Ca2 O3 140.61(14) 9 6 ?
F1 Ca2 O1 150.6(2) 10_556 3_565 ?
F1 Ca2 O1 150.6(2) . 3_565 ?
O3 Ca2 O1 85.61(6) 9 3_565 ?
O3 Ca2 O1 85.61(6) 6 3_565 ?
F1 Ca2 O3 79.4(7) 10_556 . ?
F1 Ca2 O3 83.6(8) . . ?
O3 Ca2 O3 77.14(5) 9 . ?
O3 Ca2 O3 135.72(9) 6 . ?
O1 Ca2 O3 73.39(9) 3_565 . ?
F1 Ca2 O3 83.6(8) 10_556 10_556 ?
F1 Ca2 O3 79.4(7) . 10_556 ?
O3 Ca2 O3 135.72(9) 9 10_556 ?
O3 Ca2 O3 77.14(5) 6 10_556 ?
O1 Ca2 O3 73.39(9) 3_565 10_556 ?
O3 Ca2 O3 59.79(11) . 10_556 ?
F1 Ca2 O2 108.40(8) 10_556 2 ?
F1 Ca2 O2 108.40(8) . 2 ?
O3 Ca2 O2 72.04(6) 9 2 ?
O3 Ca2 O2 72.04(6) 6 2 ?
O1 Ca2 O2 100.68(10) 3_565 2 ?
O3 Ca2 O2 149.01(6) . 2 ?
O3 Ca2 O2 149.01(6) 10_556 2 ?
F1 Ca2 P1 82.45(3) 10_556 . ?
F1 Ca2 P1 82.45(3) . . ?
O3 Ca2 P1 106.09(6) 9 . ?
O3 Ca2 P1 106.09(6) 6 . ?
O1 Ca2 P1 68.45(8) 3_565 . ?
O3 Ca2 P1 29.97(5) . . ?
O3 Ca2 P1 29.97(5) 10_556 . ?
O2 Ca2 P1 169.13(7) 2 . ?
F1 Ca2 P1 79.79(4) 10_556 2 ?
F1 Ca2 P1 79.79(4) . 2 ?
O3 Ca2 P1 78.16(6) 9 2 ?
O3 Ca2 P1 78.16(6) 6 2 ?
O1 Ca2 P1 129.36(8) 3_565 2 ?
O3 Ca2 P1 144.50(6) . 2 ?
O3 Ca2 P1 144.50(6) 10_556 2 ?
O2 Ca2 P1 28.68(6) 2 2 ?
P1 Ca2 P1 162.19(4) . 2 ?
F1 Ca2 P1 171.2(7) 10_556 3_565 ?
F1 Ca2 P1 171.2(7) . 3_565 ?
O3 Ca2 P1 79.01(6) 9 3_565 ?
O3 Ca2 P1 79.01(6) 6 3_565 ?
O1 Ca2 P1 21.32(8) 3_565 3_565 ?
O3 Ca2 P1 91.79(6) . 3_565 ?
O3 Ca2 P1 91.79(6) 10_556 3_565 ?
O2 Ca2 P1 79.36(6) 2 3_565 ?
P1 Ca2 P1 89.77(4) . 3_565 ?
P1 Ca2 P1 108.04(4) 2 3_565 ?
F1 Ca2 Ca1 127.0(9) 10_556 1_455 ?
F1 Ca2 Ca1 131.6(8) . 1_455 ?
O3 Ca2 Ca1 44.37(7) 9 1_455 ?
O3 Ca2 Ca1 96.28(7) 6 1_455 ?
O1 Ca2 Ca1 75.86(7) 3_565 1_455 ?
O3 Ca2 Ca1 114.85(6) . 1_455 ?
O3 Ca2 Ca1 148.93(7) 10_556 1_455 ?
O2 Ca2 Ca1 36.39(4) 2 1_455 ?
P1 Ca2 Ca1 135.65(3) . 1_455 ?
P1 Ca2 Ca1 59.06(2) 2 1_455 ?
P1 Ca2 Ca1 57.163(19) 3_565 1_455 ?
O2 P1 O3 110.74(11) . 10_556 ?
O2 P1 O3 110.74(11) . . ?
O3 P1 O3 107.45(18) 10_556 . ?
O2 P1 O1 111.15(16) . . ?
O3 P1 O1 108.31(12) 10_556 . ?
O3 P1 O1 108.31(12) . . ?
O2 P1 Ca2 132.23(12) . . ?
O3 P1 Ca2 53.92(9) 10_556 . ?
O3 P1 Ca2 53.92(9) . . ?
O1 P1 Ca2 116.62(12) . . ?
O2 P1 Ca1 136.21(8) . 4_665 ?
O3 P1 Ca1 60.89(10) 10_556 4_665 ?
O3 P1 Ca1 112.63(10) . 4_665 ?
O1 P1 Ca1 48.42(8) . 4_665 ?
Ca2 P1 Ca1 80.50(2) . 4_665 ?
O2 P1 Ca1 136.21(8) . 7_665 ?
O3 P1 Ca1 112.63(10) 10_556 7_665 ?
O3 P1 Ca1 60.89(10) . 7_665 ?
O1 P1 Ca1 48.42(8) . 7_665 ?
Ca2 P1 Ca1 80.50(2) . 7_665 ?
Ca1 P1 Ca1 65.41(4) 4_665 7_665 ?
O2 P1 Ca2 54.42(12) . 3 ?
O3 P1 Ca2 79.67(10) 10_556 3 ?
O3 P1 Ca2 79.67(10) . 3 ?
O1 P1 Ca2 165.57(12) . 3 ?
Ca2 P1 Ca2 77.81(4) . 3 ?
Ca1 P1 Ca2 140.50(2) 4_665 3 ?
Ca1 P1 Ca2 140.50(2) 7_665 3 ?
O2 P1 Ca2 77.54(12) . 2_665 ?
O3 P1 Ca2 122.63(10) 10_556 2_665 ?
O3 P1 Ca2 122.63(10) . 2_665 ?
O1 P1 Ca2 33.61(11) . 2_665 ?
Ca2 P1 Ca2 150.23(4) . 2_665 ?
Ca1 P1 Ca2 74.55(2) 4_665 2_665 ?
Ca1 P1 Ca2 74.55(2) 7_665 2_665 ?
Ca2 P1 Ca2 131.96(4) 3 2_665 ?
O2 P1 Ca1 31.49(5) . 10_556 ?
O3 P1 Ca1 90.56(8) 10_556 10_556 ?
O3 P1 Ca1 141.84(10) . 10_556 ?
O1 P1 Ca1 96.81(10) . 10_556 ?
Ca2 P1 Ca1 136.31(3) . 10_556 ?
Ca1 P1 Ca1 105.534(15) 4_665 10_556 ?
Ca1 P1 Ca1 142.01(3) 7_665 10_556 ?
Ca2 P1 Ca1 70.65(2) 3 10_556 ?
Ca2 P1 Ca1 67.55(2) 2_665 10_556 ?
O2 P1 Ca1 31.49(5) . . ?
O3 P1 Ca1 141.83(10) 10_556 . ?
O3 P1 Ca1 90.57(8) . . ?
O1 P1 Ca1 96.81(10) . . ?
Ca2 P1 Ca1 136.31(3) . . ?
Ca1 P1 Ca1 142.01(3) 4_665 . ?
Ca1 P1 Ca1 105.534(15) 7_665 . ?
Ca2 P1 Ca1 70.65(2) 3 . ?
Ca2 P1 Ca1 67.55(2) 2_665 . ?
Ca1 P1 Ca1 57.57(3) 10_556 . ?
P1 O1 Ca2 125.07(17) . 2_665 ?
P1 O1 Ca1 103.33(11) . 7_665 ?
Ca2 O1 Ca1 114.73(9) 2_665 7_665 ?
P1 O1 Ca1 103.33(11) . 4_665 ?
Ca2 O1 Ca1 114.73(9) 2_665 4_665 ?
Ca1 O1 Ca1 89.31(10) 7_665 4_665 ?
P1 O2 Ca1 128.74(9) . 10_556 ?
P1 O2 Ca1 128.74(9) . . ?
Ca1 O2 Ca1 91.92(10) 10_556 . ?
P1 O2 Ca2 96.90(13) . 3 ?
Ca1 O2 Ca2 103.02(9) 10_556 3 ?
Ca1 O2 Ca2 103.01(9) . 3 ?
P1 O3 Ca2 142.57(13) . 8 ?
P1 O3 Ca2 96.11(11) . . ?
Ca2 O3 Ca2 117.20(9) 8 . ?
P1 O3 Ca1 90.05(11) . 7_665 ?
Ca2 O3 Ca1 99.86(9) 8 7_665 ?
Ca2 O3 Ca1 99.84(8) . 7_665 ?
F1 F1 Ca2 85.9(15) 10_556 2 ?
F1 F1 Ca2 85.9(15) 10_556 3 ?
Ca2 F1 Ca2 119.5(4) 2 3 ?
F1 F1 Ca2 85.9(15) 10_556 . ?
Ca2 F1 Ca2 119.5(4) 2 . ?
Ca2 F1 Ca2 119.5(4) 3 . ?
 
_refine_diff_density_max    1.104
_refine_diff_density_min   -0.717
_refine_diff_density_rms    0.166




data_Apatite_P4
_publ_requested_journal          'American Mineralogist'
_publ_contact_author_name        
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
_publ_contact_author_address     
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
_publ_contact_author_email       mrucks@princeton.edu
_publ_contact_author_phone       609-258-6769
loop_
_publ_author_name
_publ_author_address
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
'Finkelstein, Gregory J.' ''
'Zhang, Dongzhou' ''
'Dera, Przemyslaw K.' ''
'Duffy, Thomas S.' ''
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_mineral           fluorapatite
_chemical_formula_moiety         '3(O4 P), F, 5(Ca)'
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_compound_source        'Durango, Mexico'
_chemical_formula_weight         504.31

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
Ca Ca 0.1055 0.1172
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F 0.0045 0.0035
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0024 0.0021
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.0396 0.0346
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
 
_space_group_crystal_system       hexagonal
_space_group_IT_number            176
_space_group_name_H-M_alt         'P 63/m'
_space_group_name_Hall            '-P 6c'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-x, -y, z+1/2'
 'y, -x+y, z+1/2'
 'x-y, x, z+1/2'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 'x, y, -z-1/2'
 '-y, x-y, -z-1/2'
 '-x+y, -x, -z-1/2'
 
_cell_length_a                    9.1290(3)
_cell_length_b                    9.1290(3)
_cell_length_c                    6.7532(5)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      487.40(5)
_cell_formula_units_Z             2
_cell_measurement_temperature     295(2)
_cell_measurement_reflns_used     950
_cell_measurement_theta_min       2.4220
_cell_measurement_theta_max       19.3924
 
_exptl_crystal_description       platlet
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn     3.436          
_exptl_crystal_F_000              500
_exptl_crystal_size_max           0.018
_exptl_crystal_size_mid           0.018
_exptl_crystal_size_min           0.008
_exptl_absorpt_coefficient_mu     0.815
_shelx_estimated_absorpt_T_min    0.985
_shelx_estimated_absorpt_T_max    0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_diffrn_ambient_temperature       295(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, GSECARS, 13BMC'
_diffrn_measurement_device	 '6-circle kappa goniometer'
_diffrn_measurement_device_type  'Dectris Pilatus3 1M Pixel Array Detector'
_diffrn_reflns_number             1574
_diffrn_reflns_av_unetI/netI      0.0444
_diffrn_reflns_av_R_equivalents   0.0443
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          1.573
_diffrn_reflns_theta_max          19.392
_diffrn_reflns_theta_full         15.094
_diffrn_measured_fraction_theta_max   0.703
_diffrn_measured_fraction_theta_full  0.854
_diffrn_reflns_Laue_measured_fraction_max    0.703
_diffrn_reflns_Laue_measured_fraction_full   0.854
_diffrn_reflns_point_group_measured_fraction_max   0.703
_diffrn_reflns_point_group_measured_fraction_full  0.854
_reflns_number_total              464
_reflns_number_gt                 423
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details           
;This data collection was done while the crystal 
was subjected to 8.3 GPa pressure, within a 
Boehler-Almax-type diamond anvil cell with a 70 
degree conical opening. Data were collected along
a single rotation axis ober a 65 defree angular
range.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0520P)²+0.2652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      'Intrinsic Phasing'
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          464
_refine_ls_number_parameters      40
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.0381
_refine_ls_R_factor_gt            0.0355
_refine_ls_wR_factor_ref          0.0957
_refine_ls_wR_factor_gt           0.0914
_refine_ls_goodness_of_fit_ref    1.124
_refine_ls_restrained_S_all       1.130
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ca1 Ca 0.666667 0.333333 0.00018(14) 0.0074(2) Uani 1 3 d S T P . .
Ca2 Ca -0.01307(9) 0.23669(9) 0.250000 0.0053(2) Uani 1 2 d S T P . .
P1 P 0.36833(11) 0.39791(11) 0.250000 0.0035(2) Uani 1 2 d S T P . .
O1 O 0.4704(3) 0.5914(4) 0.250000 0.0114(6) Uani 1 2 d S T P . .
O2 O 0.4840(3) 0.3222(4) 0.250000 0.0073(5) Uani 1 2 d S T P . .
O3 O 0.2540(2) 0.3413(3) 0.4318(3) 0.0140(5) Uani 1 1 d . . . . .
F1 F 0.000000 0.000000 0.279(6) 0.036(7) Uani 0.5 3 d S TU P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Ca1 O2 2.3385(18) 2_655 ?
Ca1 O2 2.3385(18) 3_665 ?
Ca1 O2 2.3385(18) . ?
Ca1 O1 2.398(2) 7_665 ?
Ca1 O1 2.399(2) 9_655 ?
Ca1 O1 2.399(2) 8 ?
Ca1 O3 2.722(2) 4_664 ?
Ca1 O3 2.722(2) 5_554 ?
Ca1 O3 2.722(2) 6_654 ?
Ca1 P1 3.1240(9) 9_655 ?
Ca1 P1 3.1241(9) 8 ?
Ca1 P1 3.1241(9) 7_665 ?
Ca2 F1 2.232(4) . ?
Ca2 F1 2.232(4) 10_556 ?
Ca2 O3 2.282(2) 6_554 ?
Ca2 O3 2.282(2) 9_556 ?
Ca2 O1 2.318(3) 3_565 ?
Ca2 O3 2.457(2) 10_556 ?
Ca2 O3 2.457(2) . ?
Ca2 O2 2.550(3) 2 ?
Ca2 P1 3.0273(12) . ?
Ca2 P1 3.1163(11) 2 ?
Ca2 P1 3.4277(12) 3_565 ?
P1 O2 1.524(3) . ?
P1 O3 1.525(2) . ?
P1 O3 1.525(2) 10_556 ?
P1 O1 1.531(3) . ?
F1 F1 0.40(9) 10_556 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2 Ca1 O2 73.70(7) 2_655 3_665 ?
O2 Ca1 O2 73.70(7) 2_655 . ?
O2 Ca1 O2 73.70(7) 3_665 . ?
O2 Ca1 O1 154.65(9) 2_655 7_665 ?
O2 Ca1 O1 124.28(9) 3_665 7_665 ?
O2 Ca1 O1 93.31(6) . 7_665 ?
O2 Ca1 O1 124.28(9) 2_655 9_655 ?
O2 Ca1 O1 93.31(6) 3_665 9_655 ?
O2 Ca1 O1 154.65(9) . 9_655 ?
O1 Ca1 O1 75.86(7) 7_665 9_655 ?
O2 Ca1 O1 93.31(6) 2_655 8 ?
O2 Ca1 O1 154.65(9) 3_665 8 ?
O2 Ca1 O1 124.28(9) . 8 ?
O1 Ca1 O1 75.86(7) 7_665 8 ?
O1 Ca1 O1 75.86(7) 9_655 8 ?
O2 Ca1 O3 140.91(8) 2_655 4_664 ?
O2 Ca1 O3 68.05(7) 3_665 4_664 ?
O2 Ca1 O3 87.97(8) . 4_664 ?
O1 Ca1 O3 57.33(8) 7_665 4_664 ?
O1 Ca1 O3 66.83(8) 9_655 4_664 ?
O1 Ca1 O3 125.10(7) 8 4_664 ?
O2 Ca1 O3 87.97(8) 2_655 5_554 ?
O2 Ca1 O3 140.91(8) 3_665 5_554 ?
O2 Ca1 O3 68.05(7) . 5_554 ?
O1 Ca1 O3 66.83(8) 7_665 5_554 ?
O1 Ca1 O3 125.10(7) 9_655 5_554 ?
O1 Ca1 O3 57.33(8) 8 5_554 ?
O3 Ca1 O3 117.19(3) 4_664 5_554 ?
O2 Ca1 O3 68.05(7) 2_655 6_654 ?
O2 Ca1 O3 87.97(8) 3_665 6_654 ?
O2 Ca1 O3 140.91(8) . 6_654 ?
O1 Ca1 O3 125.10(7) 7_665 6_654 ?
O1 Ca1 O3 57.33(8) 9_655 6_654 ?
O1 Ca1 O3 66.83(8) 8 6_654 ?
O3 Ca1 O3 117.19(3) 4_664 6_654 ?
O3 Ca1 O3 117.19(3) 5_554 6_654 ?
O2 Ca1 P1 97.18(6) 2_655 9_655 ?
O2 Ca1 P1 94.22(6) 3_665 9_655 ?
O2 Ca1 P1 166.38(6) . 9_655 ?
O1 Ca1 P1 98.82(6) 7_665 9_655 ?
O1 Ca1 P1 28.50(7) 9_655 9_655 ?
O1 Ca1 P1 65.33(7) 8 9_655 ?
O3 Ca1 P1 93.36(5) 4_664 9_655 ?
O3 Ca1 P1 122.63(5) 5_554 9_655 ?
O3 Ca1 P1 29.21(5) 6_654 9_655 ?
O2 Ca1 P1 94.22(6) 2_655 8 ?
O2 Ca1 P1 166.38(6) 3_665 8 ?
O2 Ca1 P1 97.18(6) . 8 ?
O1 Ca1 P1 65.33(7) 7_665 8 ?
O1 Ca1 P1 98.82(6) 9_655 8 ?
O1 Ca1 P1 28.50(7) 8 8 ?
O3 Ca1 P1 122.63(5) 4_664 8 ?
O3 Ca1 P1 29.21(5) 5_554 8 ?
O3 Ca1 P1 93.36(5) 6_654 8 ?
P1 Ca1 P1 93.51(2) 9_655 8 ?
O2 Ca1 P1 166.38(6) 2_655 7_665 ?
O2 Ca1 P1 97.18(6) 3_665 7_665 ?
O2 Ca1 P1 94.22(6) . 7_665 ?
O1 Ca1 P1 28.50(7) 7_665 7_665 ?
O1 Ca1 P1 65.33(7) 9_655 7_665 ?
O1 Ca1 P1 98.82(6) 8 7_665 ?
O3 Ca1 P1 29.21(5) 4_664 7_665 ?
O3 Ca1 P1 93.36(5) 5_554 7_665 ?
O3 Ca1 P1 122.63(5) 6_654 7_665 ?
P1 Ca1 P1 93.51(2) 9_655 7_665 ?
P1 Ca1 P1 93.51(2) 8 7_665 ?
F1 Ca2 F1 10(2) . 10_556 ?
F1 Ca2 O3 108.2(11) . 6_554 ?
F1 Ca2 O3 98.3(11) 10_556 6_554 ?
F1 Ca2 O3 98.3(11) . 9_556 ?
F1 Ca2 O3 108.2(11) 10_556 9_556 ?
O3 Ca2 O3 140.64(13) 6_554 9_556 ?
F1 Ca2 O1 149.74(19) . 3_565 ?
F1 Ca2 O1 149.74(19) 10_556 3_565 ?
O3 Ca2 O1 85.63(6) 6_554 3_565 ?
O3 Ca2 O1 85.63(6) 9_556 3_565 ?
F1 Ca2 O3 84.1(6) . 10_556 ?
F1 Ca2 O3 79.0(6) 10_556 10_556 ?
O3 Ca2 O3 76.92(4) 6_554 10_556 ?
O3 Ca2 O3 135.63(9) 9_556 10_556 ?
O1 Ca2 O3 72.71(8) 3_565 10_556 ?
F1 Ca2 O3 79.0(6) . . ?
F1 Ca2 O3 84.1(6) 10_556 . ?
O3 Ca2 O3 135.63(8) 6_554 . ?
O3 Ca2 O3 76.92(4) 9_556 . ?
O1 Ca2 O3 72.71(8) 3_565 . ?
O3 Ca2 O3 59.97(10) 10_556 . ?
F1 Ca2 O2 109.16(7) . 2 ?
F1 Ca2 O2 109.16(7) 10_556 2 ?
O3 Ca2 O2 72.04(6) 6_554 2 ?
O3 Ca2 O2 72.04(6) 9_556 2 ?
O1 Ca2 O2 100.63(9) 3_565 2 ?
O3 Ca2 O2 148.70(5) 10_556 2 ?
O3 Ca2 O2 148.70(5) . 2 ?
F1 Ca2 P1 82.27(3) . . ?
F1 Ca2 P1 82.27(3) 10_556 . ?
O3 Ca2 P1 105.98(6) 6_554 . ?
O3 Ca2 P1 105.98(6) 9_556 . ?
O1 Ca2 P1 67.90(7) 3_565 . ?
O3 Ca2 P1 30.05(5) 10_556 . ?
O3 Ca2 P1 30.05(5) . . ?
O2 Ca2 P1 168.53(6) 2 . ?
F1 Ca2 P1 80.21(3) . 2 ?
F1 Ca2 P1 80.21(3) 10_556 2 ?
O3 Ca2 P1 78.24(5) 6_554 2 ?
O3 Ca2 P1 78.24(5) 9_556 2 ?
O1 Ca2 P1 129.70(8) 3_565 2 ?
O3 Ca2 P1 144.67(5) 10_556 2 ?
O3 Ca2 P1 144.66(5) . 2 ?
O2 Ca2 P1 29.07(6) 2 2 ?
P1 Ca2 P1 162.41(3) . 2 ?
F1 Ca2 P1 170.3(6) . 3_565 ?
F1 Ca2 P1 170.3(6) 10_556 3_565 ?
O3 Ca2 P1 78.97(6) 6_554 3_565 ?
O3 Ca2 P1 78.97(6) 9_556 3_565 ?
O1 Ca2 P1 21.56(7) 3_565 3_565 ?
O3 Ca2 P1 91.29(6) 10_556 3_565 ?
O3 Ca2 P1 91.29(6) . 3_565 ?
O2 Ca2 P1 79.08(6) 2 3_565 ?
P1 Ca2 P1 89.45(4) . 3_565 ?
P1 Ca2 P1 108.14(4) 2 3_565 ?
F1 Ca2 Ca1 132.6(6) . 1_455 ?
F1 Ca2 Ca1 126.8(7) 10_556 1_455 ?
O3 Ca2 Ca1 44.29(6) 6_554 1_455 ?
O3 Ca2 Ca1 96.39(7) 9_556 1_455 ?
O1 Ca2 Ca1 76.03(6) 3_565 1_455 ?
O3 Ca2 Ca1 114.38(5) 10_556 1_455 ?
O3 Ca2 Ca1 148.41(6) . 1_455 ?
O2 Ca2 Ca1 36.30(4) 2 1_455 ?
P1 Ca2 Ca1 135.31(2) . 1_455 ?
P1 Ca2 Ca1 59.232(19) 2 1_455 ?
P1 Ca2 Ca1 57.147(18) 3_565 1_455 ?
O2 P1 O3 110.98(10) . . ?
O2 P1 O3 110.98(10) . 10_556 ?
O3 P1 O3 107.30(17) . 10_556 ?
O2 P1 O1 111.30(15) . . ?
O3 P1 O1 108.06(11) . . ?
O3 P1 O1 108.06(11) 10_556 . ?
O2 P1 Ca2 131.96(12) . . ?
O3 P1 Ca2 53.80(8) . . ?
O3 P1 Ca2 53.80(8) 10_556 . ?
O1 P1 Ca2 116.73(11) . . ?
O2 P1 Ca2 54.37(11) . 3 ?
O3 P1 Ca2 79.90(9) . 3 ?
O3 P1 Ca2 79.90(9) 10_556 3 ?
O1 P1 Ca2 165.67(11) . 3 ?
Ca2 P1 Ca2 77.59(3) . 3 ?
O2 P1 Ca1 136.25(7) . 4_665 ?
O3 P1 Ca1 60.62(9) . 4_665 ?
O3 P1 Ca1 112.37(9) 10_556 4_665 ?
O1 P1 Ca1 48.40(7) . 4_665 ?
Ca2 P1 Ca1 80.64(2) . 4_665 ?
Ca2 P1 Ca1 140.45(2) 3 4_665 ?
O2 P1 Ca1 136.25(7) . 7_665 ?
O3 P1 Ca1 112.37(9) . 7_665 ?
O3 P1 Ca1 60.62(9) 10_556 7_665 ?
O1 P1 Ca1 48.40(7) . 7_665 ?
Ca2 P1 Ca1 80.64(2) . 7_665 ?
Ca2 P1 Ca1 140.45(2) 3 7_665 ?
Ca1 P1 Ca1 65.48(3) 4_665 7_665 ?
O2 P1 Ca2 77.49(11) . 2_665 ?
O3 P1 Ca2 122.60(10) . 2_665 ?
O3 P1 Ca2 122.60(10) 10_556 2_665 ?
O1 P1 Ca2 33.81(10) . 2_665 ?
Ca2 P1 Ca2 150.55(4) . 2_665 ?
Ca2 P1 Ca2 131.86(4) 3 2_665 ?
Ca1 P1 Ca2 74.68(2) 4_665 2_665 ?
Ca1 P1 Ca2 74.68(2) 7_665 2_665 ?
O2 P1 Ca1 31.63(4) . 10_556 ?
O3 P1 Ca1 90.74(8) . 10_556 ?
O3 P1 Ca1 142.22(9) 10_556 10_556 ?
O1 P1 Ca1 96.80(9) . 10_556 ?
Ca2 P1 Ca1 136.20(3) . 10_556 ?
Ca2 P1 Ca1 70.77(2) 3 10_556 ?
Ca1 P1 Ca1 105.408(14) 4_665 10_556 ?
Ca1 P1 Ca1 141.98(3) 7_665 10_556 ?
Ca2 P1 Ca1 67.384(19) 2_665 10_556 ?
O2 P1 Ca1 31.63(4) . . ?
O3 P1 Ca1 142.22(9) . . ?
O3 P1 Ca1 90.74(8) 10_556 . ?
O1 P1 Ca1 96.80(9) . . ?
Ca2 P1 Ca1 136.20(3) . . ?
Ca2 P1 Ca1 70.77(2) 3 . ?
Ca1 P1 Ca1 141.98(3) 4_665 . ?
Ca1 P1 Ca1 105.409(14) 7_665 . ?
Ca2 P1 Ca1 67.384(19) 2_665 . ?
Ca1 P1 Ca1 57.72(3) 10_556 . ?
P1 O1 Ca2 124.63(15) . 2_665 ?
P1 O1 Ca1 103.10(10) . 7_665 ?
Ca2 O1 Ca1 115.13(9) 2_665 7_665 ?
P1 O1 Ca1 103.10(10) . 4_665 ?
Ca2 O1 Ca1 115.13(9) 2_665 4_665 ?
Ca1 O1 Ca1 89.56(9) 7_665 4_665 ?
P1 O2 Ca1 128.39(8) . 10_556 ?
P1 O2 Ca1 128.39(8) . . ?
Ca1 O2 Ca1 92.35(9) 10_556 . ?
P1 O2 Ca2 96.57(13) . 3 ?
Ca1 O2 Ca2 103.50(9) 10_556 3 ?
Ca1 O2 Ca2 103.50(9) . 3 ?
P1 O3 Ca2 142.46(11) . 8_556 ?
P1 O3 Ca2 96.15(11) . . ?
Ca2 O3 Ca2 117.04(9) 8_556 . ?
P1 O3 Ca1 90.17(10) . 4_665 ?
Ca2 O3 Ca1 99.89(9) 8_556 4_665 ?
Ca2 O3 Ca1 100.34(7) . 4_665 ?
F1 F1 Ca2 84.9(11) 10_556 . ?
F1 F1 Ca2 84.9(11) 10_556 2 ?
Ca2 F1 Ca2 119.2(3) . 2 ?
F1 F1 Ca2 84.9(11) 10_556 3 ?
Ca2 F1 Ca2 119.2(3) . 3 ?
Ca2 F1 Ca2 119.2(3) 2 3 ?
 
_refine_diff_density_max    1.110
_refine_diff_density_min   -0.780
_refine_diff_density_rms    0.168



data_Apatite_P5

_publ_requested_journal          'American Mineralogist'
_publ_contact_author_name        
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
_publ_contact_author_address     
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
_publ_contact_author_email       mrucks@princeton.edu
_publ_contact_author_phone       609-258-6769
loop_
_publ_author_name
_publ_author_address
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
'Finkelstein, Gregory J.' ''
'Zhang, Dongzhou' ''
'Dera, Przemyslaw K.' ''
'Duffy, Thomas S.' ''

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_mineral           fluorapatite
_chemical_formula_moiety         '3(O4 P), F, 5(Ca)'
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_compound_source        'Durango, Mexico'
_chemical_formula_weight         504.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.1055 0.1172
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F 0.0045 0.0035
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0024 0.0021
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.0396 0.0346
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   9.0799(3)
_cell_length_b                   9.0799(3)
_cell_length_c                   6.7266(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     480.27(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    926
_cell_measurement_theta_min      2.4331
_cell_measurement_theta_max      19.4687
_exptl_crystal_recrystallization_method none

_exptl_crystal_description       platlet
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      295(2)
_diffrn_ambient_pressure         
;10200000
;
_exptl_crystal_density_diffrn    3.487
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    0.827
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, GSECARS, 13BMC'
_diffrn_measurement_device	 '6-circle kappa goniometer'
_diffrn_measurement_device_type  'Dectris Pilatus3 1M Pixel Array Detector'
_diffrn_reflns_number            1450
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.581
_diffrn_reflns_theta_max         19.492
_diffrn_reflns_theta_full        15.094
_diffrn_measured_fraction_theta_max 0.671
_diffrn_measured_fraction_theta_full 0.828
_diffrn_reflns_Laue_measured_fraction_max 0.671
_diffrn_reflns_Laue_measured_fraction_full 0.828
_diffrn_reflns_point_group_measured_fraction_max 0.671
_diffrn_reflns_point_group_measured_fraction_full 0.828
_reflns_number_total             443
_reflns_number_gt                401
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;This data collection was done while the crystal 
was subjected to 10.2 GPa pressure, within a 
Boehler-Almax-type diamond anvil cell with a 70 
degree conical opening. Data were collected along
a single rotation axis ober a 65 degree angular
range.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+0.1407P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         443
_refine_ls_number_parameters     40
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.666667 0.333333 0.00005(17) 0.0071(3) Uani 1 3 d S T P . .
Ca2 Ca -0.01403(10) 0.23560(10) 0.250000 0.0049(2) Uani 1 2 d S T P . .
P1 P 0.36830(13) 0.39804(13) 0.250000 0.0031(3) Uani 1 2 d S T P . .
O1 O 0.4710(4) 0.5922(4) 0.250000 0.0113(7) Uani 1 2 d S T P . .
O2 O 0.4845(4) 0.3215(4) 0.250000 0.0072(6) Uani 1 2 d S T P . .
O3 O 0.2537(3) 0.3406(3) 0.0674(4) 0.0147(6) Uani 1 1 d . . . . .
F1 F 0.000000 0.000000 0.290(4) 0.042(7) Uani 0.5 3 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O2 2.323(2) 2_655 ?
Ca1 O2 2.323(2) 3_665 ?
Ca1 O2 2.323(2) . ?
Ca1 O1 2.387(2) 7_665 ?
Ca1 O1 2.387(2) 9_655 ?
Ca1 O1 2.387(2) 8 ?
Ca1 O3 2.712(3) 7_665 ?
Ca1 O3 2.712(3) 8 ?
Ca1 O3 2.712(3) 9_655 ?
Ca1 P1 3.1070(10) 7_665 ?
Ca1 P1 3.1070(10) 8 ?
Ca1 P1 3.1071(10) 9_655 ?
Ca2 O3 2.265(2) 9 ?
Ca2 O3 2.265(2) 6 ?
Ca2 F1 2.222(3) 10_556 ?
Ca2 F1 2.222(3) . ?
Ca2 O1 2.309(3) 3_565 ?
Ca2 O2 2.528(3) 2 ?
Ca2 O3 2.452(2) 10_556 ?
Ca2 O3 2.452(2) . ?
Ca2 P1 3.0177(13) . ?
Ca2 P1 3.0922(13) 2 ?
Ca2 P1 3.4152(13) 3_565 ?
P1 O2 1.526(3) . ?
P1 O1 1.527(3) . ?
P1 O3 1.523(2) . ?
P1 O3 1.523(2) 10_556 ?
F1 F1 0.54(5) 10_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ca1 O2 73.39(8) 2_655 3_665 ?
O2 Ca1 O2 73.39(8) 2_655 . ?
O2 Ca1 O2 73.39(8) 3_665 . ?
O2 Ca1 O1 154.68(10) 2_655 7_665 ?
O2 Ca1 O1 124.40(10) 3_665 7_665 ?
O2 Ca1 O1 93.52(7) . 7_665 ?
O2 Ca1 O1 124.40(10) 2_655 9_655 ?
O2 Ca1 O1 93.52(7) 3_665 9_655 ?
O2 Ca1 O1 154.68(10) . 9_655 ?
O1 Ca1 O1 75.82(8) 7_665 9_655 ?
O2 Ca1 O1 93.52(7) 2_655 8 ?
O2 Ca1 O1 154.68(10) 3_665 8 ?
O2 Ca1 O1 124.40(10) . 8 ?
O1 Ca1 O1 75.82(8) 7_665 8 ?
O1 Ca1 O1 75.82(8) 9_655 8 ?
O2 Ca1 O3 140.55(9) 2_655 7_665 ?
O2 Ca1 O3 67.96(8) 3_665 7_665 ?
O2 Ca1 O3 88.08(9) . 7_665 ?
O1 Ca1 O3 57.59(9) 7_665 7_665 ?
O1 Ca1 O3 66.76(9) 9_655 7_665 ?
O1 Ca1 O3 125.22(8) 8 7_665 ?
O2 Ca1 O3 88.08(9) 2_655 8 ?
O2 Ca1 O3 140.55(9) 3_665 8 ?
O2 Ca1 O3 67.96(8) . 8 ?
O1 Ca1 O3 66.76(9) 7_665 8 ?
O1 Ca1 O3 125.22(8) 9_655 8 ?
O1 Ca1 O3 57.59(9) 8 8 ?
O3 Ca1 O3 117.26(3) 7_665 8 ?
O2 Ca1 O3 67.96(8) 2_655 9_655 ?
O2 Ca1 O3 88.08(9) 3_665 9_655 ?
O2 Ca1 O3 140.55(9) . 9_655 ?
O1 Ca1 O3 125.22(8) 7_665 9_655 ?
O1 Ca1 O3 57.59(9) 9_655 9_655 ?
O1 Ca1 O3 66.76(9) 8 9_655 ?
O3 Ca1 O3 117.26(3) 7_665 9_655 ?
O3 Ca1 O3 117.26(3) 8 9_655 ?
O2 Ca1 P1 166.25(7) 2_655 7_665 ?
O2 Ca1 P1 97.23(7) 3_665 7_665 ?
O2 Ca1 P1 94.49(7) . 7_665 ?
O1 Ca1 P1 28.63(8) 7_665 7_665 ?
O1 Ca1 P1 65.16(8) 9_655 7_665 ?
O1 Ca1 P1 98.82(6) 8 7_665 ?
O3 Ca1 P1 29.36(5) 7_665 7_665 ?
O3 Ca1 P1 93.40(5) 8 7_665 ?
O3 Ca1 P1 122.72(6) 9_655 7_665 ?
O2 Ca1 P1 94.49(7) 2_655 8 ?
O2 Ca1 P1 166.25(7) 3_665 8 ?
O2 Ca1 P1 97.23(7) . 8 ?
O1 Ca1 P1 65.16(8) 7_665 8 ?
O1 Ca1 P1 98.82(6) 9_655 8 ?
O1 Ca1 P1 28.63(8) 8 8 ?
O3 Ca1 P1 122.72(6) 7_665 8 ?
O3 Ca1 P1 29.36(5) 8 8 ?
O3 Ca1 P1 93.40(5) 9_655 8 ?
P1 Ca1 P1 93.46(3) 7_665 8 ?
O2 Ca1 P1 97.23(7) 2_655 9_655 ?
O2 Ca1 P1 94.49(7) 3_665 9_655 ?
O2 Ca1 P1 166.25(7) . 9_655 ?
O1 Ca1 P1 98.82(6) 7_665 9_655 ?
O1 Ca1 P1 28.63(8) 9_655 9_655 ?
O1 Ca1 P1 65.16(8) 8 9_655 ?
O3 Ca1 P1 93.40(5) 7_665 9_655 ?
O3 Ca1 P1 122.72(6) 8 9_655 ?
O3 Ca1 P1 29.36(5) 9_655 9_655 ?
P1 Ca1 P1 93.46(3) 7_665 9_655 ?
P1 Ca1 P1 93.46(3) 8 9_655 ?
O3 Ca2 O3 140.95(15) 9 6 ?
O3 Ca2 F1 96.6(7) 9 10_556 ?
O3 Ca2 F1 110.1(7) 6 10_556 ?
O3 Ca2 F1 110.1(7) 9 . ?
O3 Ca2 F1 96.6(7) 6 . ?
F1 Ca2 F1 14.0(14) 10_556 . ?
O3 Ca2 O1 85.54(7) 9 3_565 ?
O3 Ca2 O1 85.54(7) 6 3_565 ?
F1 Ca2 O1 149.01(17) 10_556 3_565 ?
F1 Ca2 O1 149.01(17) . 3_565 ?
O3 Ca2 O2 72.21(7) 9 2 ?
O3 Ca2 O2 72.21(7) 6 2 ?
F1 Ca2 O2 109.66(8) 10_556 2 ?
F1 Ca2 O2 109.66(8) . 2 ?
O1 Ca2 O2 100.45(11) 3_565 2 ?
O3 Ca2 O3 135.45(10) 9 10_556 ?
O3 Ca2 O3 76.61(5) 6 10_556 ?
F1 Ca2 O3 85.0(4) 10_556 10_556 ?
F1 Ca2 O3 77.9(4) . 10_556 ?
O1 Ca2 O3 72.52(9) 3_565 10_556 ?
O2 Ca2 O3 148.51(6) 2 10_556 ?
O3 Ca2 O3 76.61(5) 9 . ?
O3 Ca2 O3 135.45(10) 6 . ?
F1 Ca2 O3 77.9(4) 10_556 . ?
F1 Ca2 O3 85.0(4) . . ?
O1 Ca2 O3 72.53(9) 3_565 . ?
O2 Ca2 O3 148.51(6) 2 . ?
O3 Ca2 O3 60.13(11) 10_556 . ?
O3 Ca2 P1 105.71(6) 9 . ?
O3 Ca2 P1 105.71(6) 6 . ?
F1 Ca2 P1 82.23(3) 10_556 . ?
F1 Ca2 P1 82.23(3) . . ?
O1 Ca2 P1 67.56(8) 3_565 . ?
O2 Ca2 P1 168.01(7) 2 . ?
O3 Ca2 P1 30.13(6) 10_556 . ?
O3 Ca2 P1 30.13(6) . . ?
O3 Ca2 P1 78.47(6) 9 2 ?
O3 Ca2 P1 78.47(6) 6 2 ?
F1 Ca2 P1 80.50(3) 10_556 2 ?
F1 Ca2 P1 80.50(3) . 2 ?
O1 Ca2 P1 129.84(9) 3_565 2 ?
O2 Ca2 P1 29.39(7) 2 2 ?
O3 Ca2 P1 144.65(6) 10_556 2 ?
O3 Ca2 P1 144.65(6) . 2 ?
P1 Ca2 P1 162.61(4) . 2 ?
O3 Ca2 P1 78.93(7) 9 3_565 ?
O3 Ca2 P1 78.93(7) 6 3_565 ?
F1 Ca2 P1 168.9(4) 10_556 3_565 ?
F1 Ca2 P1 168.9(4) . 3_565 ?
O1 Ca2 P1 21.62(8) 3_565 3_565 ?
O2 Ca2 P1 78.83(7) 2 3_565 ?
O3 Ca2 P1 91.14(7) 10_556 3_565 ?
O3 Ca2 P1 91.14(7) . 3_565 ?
P1 Ca2 P1 89.18(4) . 3_565 ?
P1 Ca2 P1 108.22(4) 2 3_565 ?
O3 Ca2 Ca1 44.38(7) 9 1_455 ?
O3 Ca2 Ca1 96.60(8) 6 1_455 ?
F1 Ca2 Ca1 125.8(4) 10_556 1_455 ?
F1 Ca2 Ca1 133.8(4) . 1_455 ?
O1 Ca2 Ca1 76.08(7) 3_565 1_455 ?
O2 Ca2 Ca1 36.19(4) 2 1_455 ?
O3 Ca2 Ca1 148.26(7) 10_556 1_455 ?
O3 Ca2 Ca1 114.17(6) . 1_455 ?
P1 Ca2 Ca1 135.05(3) . 1_455 ?
P1 Ca2 Ca1 59.33(2) 2 1_455 ?
P1 Ca2 Ca1 57.15(2) 3_565 1_455 ?
O2 P1 O1 111.29(17) . . ?
O2 P1 O3 110.70(11) . . ?
O1 P1 O3 108.28(13) . . ?
O2 P1 O3 110.70(11) . 10_556 ?
O1 P1 O3 108.28(13) . 10_556 ?
O3 P1 O3 107.5(2) . 10_556 ?
O2 P1 Ca2 131.74(13) . . ?
O1 P1 Ca2 116.97(12) . . ?
O3 P1 Ca2 53.90(10) . . ?
O3 P1 Ca2 53.90(10) 10_556 . ?
O2 P1 Ca2 54.35(12) . 3 ?
O1 P1 Ca2 165.63(12) . 3 ?
O3 P1 Ca2 79.67(11) . 3 ?
O3 P1 Ca2 79.67(11) 10_556 3 ?
Ca2 P1 Ca2 77.39(4) . 3 ?
O2 P1 Ca1 136.27(8) . 4_665 ?
O1 P1 Ca1 48.49(8) . 4_665 ?
O3 P1 Ca1 112.64(10) . 4_665 ?
O3 P1 Ca1 60.78(11) 10_556 4_665 ?
Ca2 P1 Ca1 80.77(3) . 4_665 ?
Ca2 P1 Ca1 140.39(3) 3 4_665 ?
O2 P1 Ca1 136.27(8) . 7_665 ?
O1 P1 Ca1 48.49(8) . 7_665 ?
O3 P1 Ca1 60.79(11) . 7_665 ?
O3 P1 Ca1 112.64(10) 10_556 7_665 ?
Ca2 P1 Ca1 80.77(3) . 7_665 ?
Ca2 P1 Ca1 140.39(3) 3 7_665 ?
Ca1 P1 Ca1 65.55(4) 4_665 7_665 ?
O2 P1 Ca2 77.43(12) . 2_665 ?
O1 P1 Ca2 33.85(11) . 2_665 ?
O3 P1 Ca2 122.67(11) . 2_665 ?
O3 P1 Ca2 122.67(11) 10_556 2_665 ?
Ca2 P1 Ca2 150.82(4) . 2_665 ?
Ca2 P1 Ca2 131.78(4) 3 2_665 ?
Ca1 P1 Ca2 74.80(2) 4_665 2_665 ?
Ca1 P1 Ca2 74.80(2) 7_665 2_665 ?
O2 P1 Ca1 31.69(5) . 10_556 ?
O1 P1 Ca1 96.72(10) . 10_556 ?
O3 P1 Ca1 142.01(10) . 10_556 ?
O3 P1 Ca1 90.50(9) 10_556 10_556 ?
Ca2 P1 Ca1 136.06(3) . 10_556 ?
Ca2 P1 Ca1 70.81(2) 3 10_556 ?
Ca1 P1 Ca1 105.355(16) 4_665 10_556 ?
Ca1 P1 Ca1 142.01(3) 7_665 10_556 ?
Ca2 P1 Ca1 67.29(2) 2_665 10_556 ?
O2 P1 Ca1 31.69(5) . . ?
O1 P1 Ca1 96.72(10) . . ?
O3 P1 Ca1 90.50(9) . . ?
O3 P1 Ca1 142.01(10) 10_556 . ?
Ca2 P1 Ca1 136.06(3) . . ?
Ca2 P1 Ca1 70.81(2) 3 . ?
Ca1 P1 Ca1 142.01(3) 4_665 . ?
Ca1 P1 Ca1 105.356(16) 7_665 . ?
Ca2 P1 Ca1 67.29(2) 2_665 . ?
Ca1 P1 Ca1 57.80(4) 10_556 . ?
P1 O1 Ca2 124.53(17) . 2_665 ?
P1 O1 Ca1 102.88(11) . 7_665 ?
Ca2 O1 Ca1 115.37(10) 2_665 7_665 ?
P1 O1 Ca1 102.88(11) . 4_665 ?
Ca2 O1 Ca1 115.37(10) 2_665 4_665 ?
Ca1 O1 Ca1 89.62(11) 7_665 4_665 ?
P1 O2 Ca1 128.12(9) . 10_556 ?
P1 O2 Ca1 128.12(9) . . ?
Ca1 O2 Ca1 92.74(11) 10_556 . ?
P1 O2 Ca2 96.27(14) . 3 ?
Ca1 O2 Ca2 103.83(10) 10_556 3 ?
Ca1 O2 Ca2 103.83(10) . 3 ?
P1 O3 Ca2 142.88(13) . 8 ?
P1 O3 Ca2 95.97(12) . . ?
Ca2 O3 Ca2 116.95(10) 8 . ?
P1 O3 Ca1 89.86(12) . 7_665 ?
Ca2 O3 Ca1 99.87(10) 8 7_665 ?
Ca2 O3 Ca1 100.34(8) . 7_665 ?
F1 F1 Ca2 83.0(7) 10_556 . ?
F1 F1 Ca2 83.0(7) 10_556 2 ?
Ca2 F1 Ca2 118.5(3) . 2 ?
F1 F1 Ca2 83.0(7) 10_556 3 ?
Ca2 F1 Ca2 118.5(3) . 3 ?
Ca2 F1 Ca2 118.5(3) 2 3 ?

_refine_diff_density_max         1.098
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.177



data_Apatite_P6

_publ_requested_journal          'American Mineralogist'
_publ_contact_author_name        
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
_publ_contact_author_address     
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
_publ_contact_author_email       mrucks@princeton.edu
_publ_contact_author_phone       609-258-6769
loop_
_publ_author_name
_publ_author_address
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
'Finkelstein, Gregory J.' ''
'Zhang, Dongzhou' ''
'Dera, Przemyslaw K.' ''
'Duffy, Thomas S.' ''

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_mineral           fluorapatite
_chemical_formula_moiety         '3(O4 P), F, 5(Ca)'
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_compound_source        'Durango, Mexico'
_chemical_formula_weight         504.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.1055 0.1172
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F 0.0045 0.0035
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0024 0.0021
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.0396 0.0346
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   9.0214(3)
_cell_length_b                   9.0214(3)
_cell_length_c                   6.6940(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     471.81(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    908
_cell_measurement_theta_min      2.4461
_cell_measurement_theta_max      19.4773
_exptl_crystal_recrystallization_method none

_exptl_crystal_description       platlet
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      295(2)
_diffrn_ambient_pressure         
;12600000
;
_exptl_crystal_density_diffrn    3.550
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    0.842
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, GSECARS, 13BMC'
_diffrn_measurement_device	 '6-circle kappa goniometer'
_diffrn_measurement_device_type  'Dectris Pilatus3 1M Pixel Array Detector'
_diffrn_reflns_number            1529
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.592
_diffrn_reflns_theta_max         19.482
_diffrn_reflns_theta_full        15.094
_diffrn_measured_fraction_theta_max 0.701
_diffrn_measured_fraction_theta_full 0.853
_diffrn_reflns_Laue_measured_fraction_max 0.701
_diffrn_reflns_Laue_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_point_group_measured_fraction_full 0.853
_reflns_number_total             450
_reflns_number_gt                396
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;This data collection was done while the crystal 
was subjected to 12.6 GPa pressure, within a 
Boehler-Almax-type diamond anvil cell with a 70 
degree conical opening. Data were collected along
a single rotation axis ober a 65 degree angular
range.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+0.3165P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         450
_refine_ls_number_parameters     40
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.666667 0.333333 -0.00031(16) 0.0078(3) Uani 1 3 d S T P . .
Ca2 Ca -0.01470(10) 0.23406(10) 0.250000 0.0052(2) Uani 1 2 d S T P . .
P1 P 0.36856(13) 0.39779(13) 0.250000 0.0040(3) Uani 1 2 d S T P . .
O1 O 0.4840(3) 0.3204(4) 0.250000 0.0080(6) Uani 1 2 d S T P . .
O2 O 0.4724(4) 0.5925(4) 0.250000 0.0130(7) Uani 1 2 d S T P . .
O3 O 0.2537(3) 0.3409(3) 0.0671(4) 0.0167(6) Uani 1 1 d . . . . .
F1 F 0.000000 0.000000 0.3080(18) 0.041(5) Uani 0.5 3 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.3120(19) . ?
Ca1 O1 2.3120(19) 2_655 ?
Ca1 O1 2.3120(19) 3_665 ?
Ca1 O2 2.378(2) 8 ?
Ca1 O2 2.378(2) 9_655 ?
Ca1 O2 2.378(2) 7_665 ?
Ca1 O3 2.691(3) 9_655 ?
Ca1 O3 2.691(3) 8 ?
Ca1 O3 2.691(3) 7_665 ?
Ca1 P1 3.0902(10) 7_665 ?
Ca1 P1 3.0902(10) 8 ?
Ca1 P1 3.0902(10) 9_655 ?
Ca2 F1 2.215(2) 10_556 ?
Ca2 F1 2.215(2) . ?
Ca2 O3 2.254(2) 9 ?
Ca2 O3 2.254(2) 6 ?
Ca2 O2 2.296(3) 3_565 ?
Ca2 O3 2.441(2) . ?
Ca2 O3 2.441(2) 10_556 ?
Ca2 O1 2.502(3) 2 ?
Ca2 P1 3.0049(13) . ?
Ca2 P1 3.0621(12) 2 ?
Ca2 P1 3.4042(13) 3_565 ?
Ca2 Ca2 3.7773(14) 2 ?
P1 O1 1.516(3) . ?
P1 O3 1.518(2) 10_556 ?
P1 O3 1.518(2) . ?
P1 O2 1.522(3) . ?
F1 F1 0.78(2) 10_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O1 73.27(8) . 2_655 ?
O1 Ca1 O1 73.27(8) . 3_665 ?
O1 Ca1 O1 73.27(8) 2_655 3_665 ?
O1 Ca1 O2 124.29(9) . 8 ?
O1 Ca1 O2 93.46(7) 2_655 8 ?
O1 Ca1 O2 154.72(10) 3_665 8 ?
O1 Ca1 O2 154.71(10) . 9_655 ?
O1 Ca1 O2 124.29(9) 2_655 9_655 ?
O1 Ca1 O2 93.46(7) 3_665 9_655 ?
O2 Ca1 O2 76.06(8) 8 9_655 ?
O1 Ca1 O2 93.46(7) . 7_665 ?
O1 Ca1 O2 154.72(10) 2_655 7_665 ?
O1 Ca1 O2 124.29(9) 3_665 7_665 ?
O2 Ca1 O2 76.06(8) 8 7_665 ?
O2 Ca1 O2 76.06(8) 9_655 7_665 ?
O1 Ca1 O3 140.31(9) . 9_655 ?
O1 Ca1 O3 67.79(8) 2_655 9_655 ?
O1 Ca1 O3 88.27(9) 3_665 9_655 ?
O2 Ca1 O3 66.62(9) 8 9_655 ?
O2 Ca1 O3 57.74(9) 9_655 9_655 ?
O2 Ca1 O3 125.47(8) 7_665 9_655 ?
O1 Ca1 O3 67.79(8) . 8 ?
O1 Ca1 O3 88.27(9) 2_655 8 ?
O1 Ca1 O3 140.31(9) 3_665 8 ?
O2 Ca1 O3 57.73(9) 8 8 ?
O2 Ca1 O3 125.47(8) 9_655 8 ?
O2 Ca1 O3 66.62(9) 7_665 8 ?
O3 Ca1 O3 117.29(3) 9_655 8 ?
O1 Ca1 O3 88.27(9) . 7_665 ?
O1 Ca1 O3 140.31(9) 2_655 7_665 ?
O1 Ca1 O3 67.79(8) 3_665 7_665 ?
O2 Ca1 O3 125.47(8) 8 7_665 ?
O2 Ca1 O3 66.62(9) 9_655 7_665 ?
O2 Ca1 O3 57.74(9) 7_665 7_665 ?
O3 Ca1 O3 117.29(3) 9_655 7_665 ?
O3 Ca1 O3 117.29(3) 8 7_665 ?
O1 Ca1 P1 94.65(6) . 7_665 ?
O1 Ca1 P1 166.17(6) 2_655 7_665 ?
O1 Ca1 P1 97.12(6) 3_665 7_665 ?
O2 Ca1 P1 99.04(6) 8 7_665 ?
O2 Ca1 P1 65.12(7) 9_655 7_665 ?
O2 Ca1 P1 28.73(7) 7_665 7_665 ?
O3 Ca1 P1 122.83(6) 9_655 7_665 ?
O3 Ca1 P1 93.40(5) 8 7_665 ?
O3 Ca1 P1 29.42(5) 7_665 7_665 ?
O1 Ca1 P1 97.12(7) . 8 ?
O1 Ca1 P1 94.64(6) 2_655 8 ?
O1 Ca1 P1 166.17(6) 3_665 8 ?
O2 Ca1 P1 28.73(7) 8 8 ?
O2 Ca1 P1 99.04(6) 9_655 8 ?
O2 Ca1 P1 65.13(7) 7_665 8 ?
O3 Ca1 P1 93.39(5) 9_655 8 ?
O3 Ca1 P1 29.42(5) 8 8 ?
O3 Ca1 P1 122.83(6) 7_665 8 ?
P1 Ca1 P1 93.51(3) 7_665 8 ?
O1 Ca1 P1 166.17(6) . 9_655 ?
O1 Ca1 P1 97.12(6) 2_655 9_655 ?
O1 Ca1 P1 94.65(6) 3_665 9_655 ?
O2 Ca1 P1 65.13(7) 8 9_655 ?
O2 Ca1 P1 28.73(7) 9_655 9_655 ?
O2 Ca1 P1 99.04(6) 7_665 9_655 ?
O3 Ca1 P1 29.42(5) 9_655 9_655 ?
O3 Ca1 P1 122.83(6) 8 9_655 ?
O3 Ca1 P1 93.40(5) 7_665 9_655 ?
P1 Ca1 P1 93.51(3) 7_665 9_655 ?
P1 Ca1 P1 93.51(3) 8 9_655 ?
F1 Ca2 F1 20.2(6) 10_556 . ?
F1 Ca2 O3 93.9(3) 10_556 9 ?
F1 Ca2 O3 113.5(3) . 9 ?
F1 Ca2 O3 113.5(3) 10_556 6 ?
F1 Ca2 O3 93.9(3) . 6 ?
O3 Ca2 O3 140.66(15) 9 6 ?
F1 Ca2 O2 148.20(12) 10_556 3_565 ?
F1 Ca2 O2 148.20(12) . 3_565 ?
O3 Ca2 O2 85.21(7) 9 3_565 ?
O3 Ca2 O2 85.21(7) 6 3_565 ?
F1 Ca2 O3 76.60(16) 10_556 . ?
F1 Ca2 O3 86.80(17) . . ?
O3 Ca2 O3 76.48(5) 9 . ?
O3 Ca2 O3 135.31(10) 6 . ?
O2 Ca2 O3 72.28(9) 3_565 . ?
F1 Ca2 O3 86.80(17) 10_556 10_556 ?
F1 Ca2 O3 76.60(16) . 10_556 ?
O3 Ca2 O3 135.31(10) 9 10_556 ?
O3 Ca2 O3 76.48(5) 6 10_556 ?
O2 Ca2 O3 72.28(9) 3_565 10_556 ?
O3 Ca2 O3 60.21(11) . 10_556 ?
F1 Ca2 O1 109.97(7) 10_556 2 ?
F1 Ca2 O1 109.97(7) . 2 ?
O3 Ca2 O1 72.15(7) 9 2 ?
O3 Ca2 O1 72.15(7) 6 2 ?
O2 Ca2 O1 100.02(10) 3_565 2 ?
O3 Ca2 O1 148.25(6) . 2 ?
O3 Ca2 O1 148.25(6) 10_556 2 ?
F1 Ca2 P1 82.30(3) 10_556 . ?
F1 Ca2 P1 82.30(3) . . ?
O3 Ca2 P1 105.62(6) 9 . ?
O3 Ca2 P1 105.62(6) 6 . ?
O2 Ca2 P1 67.51(8) 3_565 . ?
O3 Ca2 P1 30.16(6) . . ?
O3 Ca2 P1 30.16(6) 10_556 . ?
O1 Ca2 P1 167.53(7) 2 . ?
F1 Ca2 P1 80.96(3) 10_556 2 ?
F1 Ca2 P1 80.96(3) . 2 ?
O3 Ca2 P1 78.55(6) 9 2 ?
O3 Ca2 P1 78.55(6) 6 2 ?
O2 Ca2 P1 129.50(8) 3_565 2 ?
O3 Ca2 P1 144.93(6) . 2 ?
O3 Ca2 P1 144.93(6) 10_556 2 ?
O1 Ca2 P1 29.48(7) 2 2 ?
P1 Ca2 P1 162.99(4) . 2 ?
F1 Ca2 P1 166.6(2) 10_556 3_565 ?
F1 Ca2 P1 166.6(2) . 3_565 ?
O3 Ca2 P1 78.62(7) 9 3_565 ?
O3 Ca2 P1 78.62(7) 6 3_565 ?
O2 Ca2 P1 21.51(8) 3_565 3_565 ?
O3 Ca2 P1 90.79(7) . 3_565 ?
O3 Ca2 P1 90.79(7) 10_556 3_565 ?
O1 Ca2 P1 78.51(7) 2 3_565 ?
P1 Ca2 P1 89.02(4) . 3_565 ?
P1 Ca2 P1 107.99(4) 2 3_565 ?
F1 Ca2 Ca2 31.50(9) 10_556 2 ?
F1 Ca2 Ca2 31.50(9) . 2 ?
O3 Ca2 Ca2 94.89(6) 9 2 ?
O3 Ca2 Ca2 94.89(6) 6 2 ?
O2 Ca2 Ca2 179.69(8) 3_565 2 ?
O3 Ca2 Ca2 107.45(7) . 2 ?
O3 Ca2 Ca2 107.45(7) 10_556 2 ?
O1 Ca2 Ca2 80.30(7) 2 2 ?
P1 Ca2 Ca2 112.18(3) . 2 ?
P1 Ca2 Ca2 50.82(3) 2 2 ?
P1 Ca2 Ca2 158.81(4) 3_565 2 ?
O1 P1 O3 110.77(11) . 10_556 ?
O1 P1 O3 110.77(11) . . ?
O3 P1 O3 107.5(2) 10_556 . ?
O1 P1 O2 111.28(16) . . ?
O3 P1 O2 108.19(13) 10_556 . ?
O3 P1 O2 108.19(13) . . ?
O1 P1 Ca2 131.31(13) . . ?
O3 P1 Ca2 53.88(9) 10_556 . ?
O3 P1 Ca2 53.88(9) . . ?
O2 P1 Ca2 117.41(12) . . ?
O1 P1 Ca2 54.31(12) . 3 ?
O3 P1 Ca2 79.78(11) 10_556 3 ?
O3 P1 Ca2 79.78(11) . 3 ?
O2 P1 Ca2 165.59(12) . 3 ?
Ca2 P1 Ca2 77.01(4) . 3 ?
O1 P1 Ca1 136.49(8) . 4_665 ?
O3 P1 Ca1 60.54(11) 10_556 4_665 ?
O3 P1 Ca1 112.37(10) . 4_665 ?
O2 P1 Ca1 48.69(8) . 4_665 ?
Ca2 P1 Ca1 80.86(2) . 4_665 ?
Ca2 P1 Ca1 140.27(3) 3 4_665 ?
O1 P1 Ca1 136.49(8) . 7_665 ?
O3 P1 Ca1 112.37(10) 10_556 7_665 ?
O3 P1 Ca1 60.54(11) . 7_665 ?
O2 P1 Ca1 48.69(8) . 7_665 ?
Ca2 P1 Ca1 80.86(3) . 7_665 ?
Ca2 P1 Ca1 140.27(3) 3 7_665 ?
Ca1 P1 Ca1 65.49(4) 4_665 7_665 ?
O1 P1 Ca2 77.71(12) . 2_665 ?
O3 P1 Ca2 122.53(11) 10_556 2_665 ?
O3 P1 Ca2 122.53(11) . 2_665 ?
O2 P1 Ca2 33.57(11) . 2_665 ?
Ca2 P1 Ca2 150.98(4) . 2_665 ?
Ca2 P1 Ca2 132.01(4) 3 2_665 ?
Ca1 P1 Ca2 74.82(2) 4_665 2_665 ?
Ca1 P1 Ca2 74.82(2) 7_665 2_665 ?
O1 P1 Ca1 31.90(5) . 10_556 ?
O3 P1 Ca1 90.54(8) 10_556 10_556 ?
O3 P1 Ca1 142.33(10) . 10_556 ?
O2 P1 Ca1 96.45(10) . 10_556 ?
Ca2 P1 Ca1 135.91(3) . 10_556 ?
Ca2 P1 Ca1 71.05(2) 3 10_556 ?
Ca1 P1 Ca1 105.303(15) 4_665 10_556 ?
Ca1 P1 Ca1 142.04(3) 7_665 10_556 ?
Ca2 P1 Ca1 67.29(2) 2_665 10_556 ?
O1 P1 Ca1 31.90(5) . . ?
O3 P1 Ca1 142.33(10) 10_556 . ?
O3 P1 Ca1 90.54(9) . . ?
O2 P1 Ca1 96.45(10) . . ?
Ca2 P1 Ca1 135.91(3) . . ?
Ca2 P1 Ca1 71.05(2) 3 . ?
Ca1 P1 Ca1 142.04(3) 4_665 . ?
Ca1 P1 Ca1 105.304(16) 7_665 . ?
Ca2 P1 Ca1 67.29(2) 2_665 . ?
Ca1 P1 Ca1 58.01(4) 10_556 . ?
P1 O1 Ca1 127.83(9) . 10_556 ?
P1 O1 Ca1 127.83(9) . . ?
Ca1 O1 Ca1 92.89(10) 10_556 . ?
P1 O1 Ca2 96.21(13) . 3 ?
Ca1 O1 Ca2 104.23(9) 10_556 3 ?
Ca1 O1 Ca2 104.23(9) . 3 ?
P1 O2 Ca2 124.92(17) . 2_665 ?
P1 O2 Ca1 102.58(11) . 7_665 ?
Ca2 O2 Ca1 115.51(9) 2_665 7_665 ?
P1 O2 Ca1 102.58(11) . 4_665 ?
Ca2 O2 Ca1 115.51(9) 2_665 4_665 ?
Ca1 O2 Ca1 89.30(10) 7_665 4_665 ?
P1 O3 Ca2 142.98(13) . 8 ?
P1 O3 Ca2 95.96(12) . . ?
Ca2 O3 Ca2 116.56(10) 8 . ?
P1 O3 Ca1 90.04(12) . 7_665 ?
Ca2 O3 Ca1 100.09(11) 8 7_665 ?
Ca2 O3 Ca1 100.68(8) . 7_665 ?
F1 F1 Ca2 79.9(3) 10_556 2 ?
F1 F1 Ca2 79.9(3) 10_556 3 ?
Ca2 F1 Ca2 116.99(18) 2 3 ?
F1 F1 Ca2 79.9(3) 10_556 . ?
Ca2 F1 Ca2 116.99(18) 2 . ?
Ca2 F1 Ca2 116.99(18) 3 . ?

_refine_diff_density_max         0.872
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.171



  
data_Apatite_P7

_publ_requested_journal          'American Mineralogist'
_publ_contact_author_name        
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
_publ_contact_author_address     
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
_publ_contact_author_email       mrucks@princeton.edu
_publ_contact_author_phone       609-258-6769
loop_
_publ_author_name
_publ_author_address
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
'Finkelstein, Gregory J.' ''
'Zhang, Dongzhou' ''
'Dera, Przemyslaw K.' ''
'Duffy, Thomas S.' ''

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_mineral           fluorapatite
_chemical_formula_moiety         '3(O4 P), F, 5(Ca)'
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_compound_source        'Durango, Mexico'
_chemical_formula_weight         504.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.1055 0.1172
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F 0.0045 0.0035
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0024 0.0021
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.0396 0.0346
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   8.9584(3)
_cell_length_b                   8.9584(3)
_cell_length_c                   6.6560(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     462.60(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    914
_cell_measurement_theta_min      2.4614
_cell_measurement_theta_max      19.4809
_exptl_crystal_recrystallization_method none

_exptl_crystal_description       platlet
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      295(2)
_diffrn_ambient_pressure         
;15400000
;
_exptl_crystal_density_diffrn    3.621
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    0.859
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, GSECARS, 13BMC'
_diffrn_measurement_device	 '6-circle kappa goniometer'
_diffrn_measurement_device_type  'Dectris Pilatus3 1M Pixel Array Detector'
_diffrn_reflns_number            1475
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.603
_diffrn_reflns_theta_max         19.467
_diffrn_reflns_theta_full        15.094
_diffrn_measured_fraction_theta_max 0.695
_diffrn_measured_fraction_theta_full 0.838
_diffrn_reflns_Laue_measured_fraction_max 0.695
_diffrn_reflns_Laue_measured_fraction_full 0.838
_diffrn_reflns_point_group_measured_fraction_max 0.695
_diffrn_reflns_point_group_measured_fraction_full 0.838
_reflns_number_total             439
_reflns_number_gt                392
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;This data collection was done while the crystal 
was subjected to 15.4 GPa pressure, within a 
Boehler-Almax-type diamond anvil cell with a 70 
degree conical opening. Data were collected along
a single rotation axis ober a 65 degree angular
range.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+0.7601P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         439
_refine_ls_number_parameters     40
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.666667 0.333333 -0.00078(17) 0.0085(3) Uani 1 3 d S T P . .
Ca2 Ca -0.01580(11) 0.23199(11) 0.250000 0.0053(3) Uani 1 2 d S T P . .
P1 P 0.36894(14) 0.39750(14) 0.250000 0.0039(3) Uani 1 2 d S T P . .
O1 O 0.4843(4) 0.3189(4) 0.250000 0.0096(6) Uani 1 2 d S T P . .
O2 O 0.4738(4) 0.5933(4) 0.250000 0.0138(7) Uani 1 2 d S T P . .
O3 O 0.2543(3) 0.3418(4) 0.0665(4) 0.0195(7) Uani 1 1 d . . . . .
F1 F 0.000000 0.000000 0.3350(19) 0.035(3) Uani 0.5 3 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.294(2) 2_655 ?
Ca1 O1 2.294(2) 3_665 ?
Ca1 O1 2.294(2) . ?
Ca1 O2 2.365(2) 7_665 ?
Ca1 O2 2.365(2) 9_655 ?
Ca1 O2 2.365(2) 8 ?
Ca1 O3 2.665(3) 9_655 ?
Ca1 O3 2.665(3) 8 ?
Ca1 O3 2.665(3) 7_665 ?
Ca1 P1 3.0720(11) 8 ?
Ca1 P1 3.0720(11) 9_655 ?
Ca1 P1 3.0720(11) 7_665 ?
Ca2 F1 2.226(3) . ?
Ca2 F1 2.226(3) 10_556 ?
Ca2 O3 2.240(3) 9 ?
Ca2 O3 2.240(3) 6 ?
Ca2 O2 2.285(3) 3_565 ?
Ca2 O3 2.436(3) 10_556 ?
Ca2 O3 2.436(3) . ?
Ca2 O1 2.472(3) 2 ?
Ca2 P1 2.9946(14) . ?
Ca2 P1 3.0264(13) 2 ?
Ca2 P1 3.3938(14) 3_565 ?
Ca2 P1 3.5685(5) 9_556 ?
P1 O3 1.511(3) . ?
P1 O3 1.511(3) 10_556 ?
P1 O1 1.513(3) . ?
P1 O2 1.520(4) . ?
F1 F1 1.13(2) 10_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O1 72.89(9) 2_655 3_665 ?
O1 Ca1 O1 72.89(9) 2_655 . ?
O1 Ca1 O1 72.89(9) 3_665 . ?
O1 Ca1 O2 154.81(11) 2_655 7_665 ?
O1 Ca1 O2 124.26(10) 3_665 7_665 ?
O1 Ca1 O2 93.61(8) . 7_665 ?
O1 Ca1 O2 124.26(10) 2_655 9_655 ?
O1 Ca1 O2 93.61(8) 3_665 9_655 ?
O1 Ca1 O2 154.81(11) . 9_655 ?
O2 Ca1 O2 76.25(9) 7_665 9_655 ?
O1 Ca1 O2 93.60(8) 2_655 8 ?
O1 Ca1 O2 154.81(11) 3_665 8 ?
O1 Ca1 O2 124.27(10) . 8 ?
O2 Ca1 O2 76.25(9) 7_665 8 ?
O2 Ca1 O2 76.25(9) 9_655 8 ?
O1 Ca1 O3 67.67(9) 2_655 9_655 ?
O1 Ca1 O3 88.50(10) 3_665 9_655 ?
O1 Ca1 O3 139.87(9) . 9_655 ?
O2 Ca1 O3 125.73(9) 7_665 9_655 ?
O2 Ca1 O3 57.93(10) 9_655 9_655 ?
O2 Ca1 O3 66.52(10) 8 9_655 ?
O1 Ca1 O3 88.50(10) 2_655 8 ?
O1 Ca1 O3 139.87(9) 3_665 8 ?
O1 Ca1 O3 67.67(9) . 8 ?
O2 Ca1 O3 66.52(10) 7_665 8 ?
O2 Ca1 O3 125.73(9) 9_655 8 ?
O2 Ca1 O3 57.93(10) 8 8 ?
O3 Ca1 O3 117.36(3) 9_655 8 ?
O1 Ca1 O3 139.87(9) 2_655 7_665 ?
O1 Ca1 O3 67.67(9) 3_665 7_665 ?
O1 Ca1 O3 88.50(10) . 7_665 ?
O2 Ca1 O3 57.93(10) 7_665 7_665 ?
O2 Ca1 O3 66.52(10) 9_655 7_665 ?
O2 Ca1 O3 125.73(9) 8 7_665 ?
O3 Ca1 O3 117.36(3) 9_655 7_665 ?
O3 Ca1 O3 117.36(3) 8 7_665 ?
O1 Ca1 P1 94.96(7) 2_655 8 ?
O1 Ca1 P1 165.90(7) 3_665 8 ?
O1 Ca1 P1 97.03(7) . 8 ?
O2 Ca1 P1 65.05(8) 7_665 8 ?
O2 Ca1 P1 99.28(7) 9_655 8 ?
O2 Ca1 P1 28.91(8) 8 8 ?
O3 Ca1 P1 93.49(6) 9_655 8 ?
O3 Ca1 P1 29.46(6) 8 8 ?
O3 Ca1 P1 122.95(6) 7_665 8 ?
O1 Ca1 P1 97.03(7) 2_655 9_655 ?
O1 Ca1 P1 94.96(7) 3_665 9_655 ?
O1 Ca1 P1 165.90(7) . 9_655 ?
O2 Ca1 P1 99.28(7) 7_665 9_655 ?
O2 Ca1 P1 28.91(8) 9_655 9_655 ?
O2 Ca1 P1 65.05(8) 8 9_655 ?
O3 Ca1 P1 29.46(6) 9_655 9_655 ?
O3 Ca1 P1 122.95(6) 8 9_655 ?
O3 Ca1 P1 93.49(6) 7_665 9_655 ?
P1 Ca1 P1 93.59(3) 8 9_655 ?
O1 Ca1 P1 165.90(7) 2_655 7_665 ?
O1 Ca1 P1 97.03(7) 3_665 7_665 ?
O1 Ca1 P1 94.96(7) . 7_665 ?
O2 Ca1 P1 28.91(8) 7_665 7_665 ?
O2 Ca1 P1 65.05(8) 9_655 7_665 ?
O2 Ca1 P1 99.28(7) 8 7_665 ?
O3 Ca1 P1 122.95(6) 9_655 7_665 ?
O3 Ca1 P1 93.49(6) 8 7_665 ?
O3 Ca1 P1 29.46(6) 7_665 7_665 ?
P1 Ca1 P1 93.59(3) 8 7_665 ?
P1 Ca1 P1 93.59(3) 9_655 7_665 ?
F1 Ca2 F1 29.4(6) . 10_556 ?
F1 Ca2 O3 118.5(3) . 9 ?
F1 Ca2 O3 90.0(3) 10_556 9 ?
F1 Ca2 O3 90.0(3) . 6 ?
F1 Ca2 O3 118.5(3) 10_556 6 ?
O3 Ca2 O3 140.23(18) 9 6 ?
F1 Ca2 O2 146.35(15) . 3_565 ?
F1 Ca2 O2 146.35(15) 10_556 3_565 ?
O3 Ca2 O2 84.70(7) 9 3_565 ?
O3 Ca2 O2 84.70(7) 6 3_565 ?
F1 Ca2 O3 74.66(16) . 10_556 ?
F1 Ca2 O3 89.45(18) 10_556 10_556 ?
O3 Ca2 O3 134.97(11) 9 10_556 ?
O3 Ca2 O3 76.33(6) 6 10_556 ?
O2 Ca2 O3 71.79(10) 3_565 10_556 ?
F1 Ca2 O3 89.45(18) . . ?
F1 Ca2 O3 74.66(16) 10_556 . ?
O3 Ca2 O3 76.33(6) 9 . ?
O3 Ca2 O3 134.97(11) 6 . ?
O2 Ca2 O3 71.79(10) 3_565 . ?
O3 Ca2 O3 60.19(12) 10_556 . ?
F1 Ca2 O1 110.46(9) . 2 ?
F1 Ca2 O1 110.46(9) 10_556 2 ?
O3 Ca2 O1 72.07(8) 9 2 ?
O3 Ca2 O1 72.07(8) 6 2 ?
O2 Ca2 O1 99.41(12) 3_565 2 ?
O3 Ca2 O1 147.89(7) 10_556 2 ?
O3 Ca2 O1 147.89(7) . 2 ?
F1 Ca2 P1 82.39(3) . . ?
F1 Ca2 P1 82.39(3) 10_556 . ?
O3 Ca2 P1 105.44(8) 9 . ?
O3 Ca2 P1 105.44(8) 6 . ?
O2 Ca2 P1 67.27(9) 3_565 . ?
O3 Ca2 P1 30.13(6) 10_556 . ?
O3 Ca2 P1 30.13(6) . . ?
O1 Ca2 P1 166.69(8) 2 . ?
F1 Ca2 P1 81.64(3) . 2 ?
F1 Ca2 P1 81.64(3) 10_556 2 ?
O3 Ca2 P1 78.75(7) 9 2 ?
O3 Ca2 P1 78.75(7) 6 2 ?
O2 Ca2 P1 129.24(9) 3_565 2 ?
O3 Ca2 P1 145.34(6) 10_556 2 ?
O3 Ca2 P1 145.34(6) . 2 ?
O1 Ca2 P1 29.83(8) 2 2 ?
P1 Ca2 P1 163.48(4) . 2 ?
F1 Ca2 P1 162.8(3) . 3_565 ?
F1 Ca2 P1 162.8(3) 10_556 3_565 ?
O3 Ca2 P1 78.11(8) 9 3_565 ?
O3 Ca2 P1 78.11(8) 6 3_565 ?
O2 Ca2 P1 21.52(9) 3_565 3_565 ?
O3 Ca2 P1 90.30(8) 10_556 3_565 ?
O3 Ca2 P1 90.30(8) . 3_565 ?
O1 Ca2 P1 77.90(8) 2 3_565 ?
P1 Ca2 P1 88.79(4) . 3_565 ?
P1 Ca2 P1 107.73(4) 2 3_565 ?
F1 Ca2 P1 96.4(3) . 9_556 ?
F1 Ca2 P1 125.9(3) 10_556 9_556 ?
O3 Ca2 P1 141.86(9) 9 9_556 ?
O3 Ca2 P1 14.64(6) 6 9_556 ?
O2 Ca2 P1 72.13(3) 3_565 9_556 ?
O3 Ca2 P1 65.77(7) 10_556 9_556 ?
O3 Ca2 P1 121.66(7) . 9_556 ?
O1 Ca2 P1 82.12(3) 2 9_556 ?
P1 Ca2 P1 93.242(18) . 9_556 ?
P1 Ca2 P1 92.700(18) 2 9_556 ?
P1 Ca2 P1 69.20(2) 3_565 9_556 ?
O3 P1 O3 107.8(2) . 10_556 ?
O3 P1 O1 110.85(12) . . ?
O3 P1 O1 110.85(12) 10_556 . ?
O3 P1 O2 107.88(14) . . ?
O3 P1 O2 107.88(14) 10_556 . ?
O1 P1 O2 111.39(18) . . ?
O3 P1 Ca2 54.01(11) . . ?
O3 P1 Ca2 54.01(11) 10_556 . ?
O1 P1 Ca2 130.86(14) . . ?
O2 P1 Ca2 117.75(13) . . ?
O3 P1 Ca2 79.99(13) . 3 ?
O3 P1 Ca2 79.99(13) 10_556 3 ?
O1 P1 Ca2 54.34(13) . 3 ?
O2 P1 Ca2 165.73(14) . 3 ?
Ca2 P1 Ca2 76.52(4) . 3 ?
O3 P1 Ca1 112.05(11) . 4_665 ?
O3 P1 Ca1 60.17(13) 10_556 4_665 ?
O1 P1 Ca1 136.72(8) . 4_665 ?
O2 P1 Ca1 48.79(9) . 4_665 ?
Ca2 P1 Ca1 80.97(3) . 4_665 ?
Ca2 P1 Ca1 140.13(3) 3 4_665 ?
O3 P1 Ca1 60.17(13) . 7_665 ?
O3 P1 Ca1 112.05(11) 10_556 7_665 ?
O1 P1 Ca1 136.72(9) . 7_665 ?
O2 P1 Ca1 48.79(9) . 7_665 ?
Ca2 P1 Ca1 80.97(3) . 7_665 ?
Ca2 P1 Ca1 140.13(3) 3 7_665 ?
Ca1 P1 Ca1 65.37(4) 4_665 7_665 ?
O3 P1 Ca2 122.22(13) . 2_665 ?
O3 P1 Ca2 122.23(13) 10_556 2_665 ?
O1 P1 Ca2 77.93(13) . 2_665 ?
O2 P1 Ca2 33.46(12) . 2_665 ?
Ca2 P1 Ca2 151.21(4) . 2_665 ?
Ca2 P1 Ca2 132.27(4) 3 2_665 ?
Ca1 P1 Ca2 74.89(3) 4_665 2_665 ?
Ca1 P1 Ca2 74.89(3) 7_665 2_665 ?
O3 P1 Ca1 142.67(11) . 10_556 ?
O3 P1 Ca1 90.49(10) 10_556 10_556 ?
O1 P1 Ca1 32.12(5) . 10_556 ?
O2 P1 Ca1 96.29(11) . 10_556 ?
Ca2 P1 Ca1 135.73(3) . 10_556 ?
Ca2 P1 Ca1 71.35(2) 3 10_556 ?
Ca1 P1 Ca1 105.271(16) 4_665 10_556 ?
Ca1 P1 Ca1 142.09(4) 7_665 10_556 ?
Ca2 P1 Ca1 67.27(2) 2_665 10_556 ?
O3 P1 Ca1 90.49(10) . . ?
O3 P1 Ca1 142.67(11) 10_556 . ?
O1 P1 Ca1 32.12(5) . . ?
O2 P1 Ca1 96.29(11) . . ?
Ca2 P1 Ca1 135.73(3) . . ?
Ca2 P1 Ca1 71.35(2) 3 . ?
Ca1 P1 Ca1 142.09(4) 4_665 . ?
Ca1 P1 Ca1 105.272(16) 7_665 . ?
Ca2 P1 Ca1 67.27(2) 2_665 . ?
Ca1 P1 Ca1 58.24(4) 10_556 . ?
O3 P1 Ca2 22.01(9) . 8 ?
O3 P1 Ca2 125.48(13) 10_556 8 ?
O1 P1 Ca2 90.66(5) . 8 ?
O2 P1 Ca2 109.37(3) . 8 ?
Ca2 P1 Ca2 73.72(2) . 8 ?
Ca2 P1 Ca2 73.36(2) 3 8 ?
Ca1 P1 Ca2 130.35(4) 4_665 8 ?
Ca1 P1 Ca2 68.92(2) 7_665 8 ?
Ca2 P1 Ca2 110.80(2) 2_665 8 ?
Ca1 P1 Ca2 122.75(3) 10_556 8 ?
Ca1 P1 Ca2 68.48(2) . 8 ?
P1 O1 Ca1 127.35(10) . 10_556 ?
P1 O1 Ca1 127.35(10) . . ?
Ca1 O1 Ca1 93.38(12) 10_556 . ?
P1 O1 Ca2 95.83(15) . 3 ?
Ca1 O1 Ca2 104.88(11) 10_556 3 ?
Ca1 O1 Ca2 104.88(11) . 3 ?
P1 O2 Ca2 125.02(19) . 2_665 ?
P1 O2 Ca1 102.29(12) . 7_665 ?
Ca2 O2 Ca1 115.78(11) 2_665 7_665 ?
P1 O2 Ca1 102.29(12) . 4_665 ?
Ca2 O2 Ca1 115.78(10) 2_665 4_665 ?
Ca1 O2 Ca1 89.06(12) 7_665 4_665 ?
P1 O3 Ca2 143.35(15) . 8 ?
P1 O3 Ca2 95.86(14) . . ?
Ca2 O3 Ca2 115.85(11) 8 . ?
P1 O3 Ca1 90.36(14) . 7_665 ?
Ca2 O3 Ca1 100.43(12) 8 7_665 ?
Ca2 O3 Ca1 101.03(9) . 7_665 ?
F1 F1 Ca2 75.3(3) 10_556 . ?
F1 F1 Ca2 75.3(3) 10_556 2 ?
Ca2 F1 Ca2 113.8(2) . 2 ?
F1 F1 Ca2 75.3(3) 10_556 3 ?
Ca2 F1 Ca2 113.8(2) . 3 ?
Ca2 F1 Ca2 113.8(2) 2 3 ?

_refine_diff_density_max         0.681
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.177



 
data_Apatite_P8

_publ_requested_journal          'American Mineralogist'
_publ_contact_author_name        
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
_publ_contact_author_address     
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
_publ_contact_author_email       mrucks@princeton.edu
_publ_contact_author_phone       609-258-6769
loop_
_publ_author_name
_publ_author_address
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
'Finkelstein, Gregory J.' ''
'Zhang, Dongzhou' ''
'Dera, Przemyslaw K.' ''
'Duffy, Thomas S.' ''

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_mineral           fluorapatite
_chemical_formula_moiety         '3(O4 P), F, 5(Ca)'
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_compound_source        'Durango, Mexico'
_chemical_formula_weight         504.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.1055 0.1172
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F 0.0045 0.0035
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0024 0.0021
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.0396 0.0346
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   8.8736(3)
_cell_length_b                   8.8736(3)
_cell_length_c                   6.6016(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     450.17(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    925
_cell_measurement_theta_min      2.4831
_cell_measurement_theta_max      19.2856
_exptl_crystal_recrystallization_method none

_exptl_crystal_description       platlet
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      295(2)
_diffrn_ambient_pressure         
;19400000
;
_exptl_crystal_density_diffrn    3.720
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    0.883
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6133
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, GSECARS, 13BMC'
_diffrn_measurement_device	 '6-circle kappa goniometer'
_diffrn_measurement_device_type  'Dectris Pilatus3 1M Pixel Array Detector'
_diffrn_reflns_number            1440
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.618
_diffrn_reflns_theta_max         19.475
_diffrn_reflns_theta_full        15.094
_diffrn_measured_fraction_theta_max 0.695
_diffrn_measured_fraction_theta_full 0.848
_diffrn_reflns_Laue_measured_fraction_max 0.695
_diffrn_reflns_Laue_measured_fraction_full 0.848
_diffrn_reflns_point_group_measured_fraction_max 0.695
_diffrn_reflns_point_group_measured_fraction_full 0.848
_reflns_number_total             429
_reflns_number_gt                380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details
;This data collection was done while the crystal 
was subjected to 19.4 GPa pressure, within a 
Boehler-Almax-type diamond anvil cell with a 70 
degree conical opening. Data were collected along
a single rotation axis ober a 65 degree angular
range.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²+0.7996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         429
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.666667 0.333333 -0.00107(18) 0.0091(3) Uani 1 3 d S T P . .
Ca2 Ca -0.01691(11) 0.22866(11) 0.250000 0.0057(3) Uani 1 2 d S T P . .
P1 P 0.36985(15) 0.39776(14) 0.250000 0.0039(3) Uani 1 2 d S T P . .
O1 O 0.4849(4) 0.3172(5) 0.250000 0.0089(7) Uani 1 2 d S T P . .
O2 O 0.4758(4) 0.5942(4) 0.250000 0.0135(8) Uani 1 2 d S T P . .
O3 O 0.2534(4) 0.3410(5) 0.0661(5) 0.0221(8) Uani 1 1 d . . . . .
F1 F 0.000000 0.000000 0.361(2) 0.029(2) Uani 0.5 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.267(2) 2_655 ?
Ca1 O1 2.267(2) 3_665 ?
Ca1 O1 2.267(2) . ?
Ca1 O2 2.350(2) 8 ?
Ca1 O2 2.350(2) 9_655 ?
Ca1 O2 2.350(2) 7_665 ?
Ca1 O3 2.644(4) 7_665 ?
Ca1 O3 2.644(4) 8 ?
Ca1 O3 2.644(4) 9_655 ?
Ca1 P1 3.0451(11) 8 ?
Ca1 P1 3.0451(11) 9_655 ?
Ca1 P1 3.0451(11) 7_665 ?
Ca2 O3 2.221(3) 9 ?
Ca2 O3 2.221(3) 6 ?
Ca2 F1 2.233(4) 10_556 ?
Ca2 F1 2.233(4) . ?
Ca2 O2 2.274(3) 3_565 ?
Ca2 O3 2.415(3) 10_556 ?
Ca2 O3 2.415(3) . ?
Ca2 O1 2.440(4) 2 ?
Ca2 P1 2.9799(14) . ?
Ca2 P1 2.9850(14) 2 ?
Ca2 O3 3.090(4) 2 ?
Ca2 O3 3.090(4) 11_556 ?
P1 O3 1.508(3) . ?
P1 O3 1.508(3) 10_556 ?
P1 O1 1.510(3) . ?
P1 O2 1.511(4) . ?
F1 F1 1.47(3) 10_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O1 72.44(10) 2_655 3_665 ?
O1 Ca1 O1 72.44(10) 2_655 . ?
O1 Ca1 O1 72.44(10) 3_665 . ?
O1 Ca1 O2 93.75(8) 2_655 8 ?
O1 Ca1 O2 154.89(12) 3_665 8 ?
O1 Ca1 O2 124.24(11) . 8 ?
O1 Ca1 O2 124.24(11) 2_655 9_655 ?
O1 Ca1 O2 93.75(9) 3_665 9_655 ?
O1 Ca1 O2 154.89(12) . 9_655 ?
O2 Ca1 O2 76.51(9) 8 9_655 ?
O1 Ca1 O2 154.89(12) 2_655 7_665 ?
O1 Ca1 O2 124.24(11) 3_665 7_665 ?
O1 Ca1 O2 93.75(8) . 7_665 ?
O2 Ca1 O2 76.51(9) 8 7_665 ?
O2 Ca1 O2 76.51(9) 9_655 7_665 ?
O1 Ca1 O3 139.31(10) 2_655 7_665 ?
O1 Ca1 O3 67.47(10) 3_665 7_665 ?
O1 Ca1 O3 88.91(11) . 7_665 ?
O2 Ca1 O3 126.04(10) 8 7_665 ?
O2 Ca1 O3 66.21(10) 9_655 7_665 ?
O2 Ca1 O3 58.30(10) 7_665 7_665 ?
O1 Ca1 O3 88.91(11) 2_655 8 ?
O1 Ca1 O3 139.31(10) 3_665 8 ?
O1 Ca1 O3 67.47(10) . 8 ?
O2 Ca1 O3 58.30(10) 8 8 ?
O2 Ca1 O3 126.04(10) 9_655 8 ?
O2 Ca1 O3 66.21(10) 7_665 8 ?
O3 Ca1 O3 117.42(4) 7_665 8 ?
O1 Ca1 O3 67.47(10) 2_655 9_655 ?
O1 Ca1 O3 88.91(11) 3_665 9_655 ?
O1 Ca1 O3 139.31(10) . 9_655 ?
O2 Ca1 O3 66.21(10) 8 9_655 ?
O2 Ca1 O3 58.30(10) 9_655 9_655 ?
O2 Ca1 O3 126.04(10) 7_665 9_655 ?
O3 Ca1 O3 117.42(4) 7_665 9_655 ?
O3 Ca1 O3 117.42(4) 8 9_655 ?
O1 Ca1 P1 95.32(8) 2_655 8 ?
O1 Ca1 P1 165.62(7) 3_665 8 ?
O1 Ca1 P1 97.02(8) . 8 ?
O2 Ca1 P1 29.06(9) 8 8 ?
O2 Ca1 P1 99.51(7) 9_655 8 ?
O2 Ca1 P1 64.96(9) 7_665 8 ?
O3 Ca1 P1 123.22(7) 7_665 8 ?
O3 Ca1 P1 29.69(6) 8 8 ?
O3 Ca1 P1 93.33(7) 9_655 8 ?
O1 Ca1 P1 97.02(8) 2_655 9_655 ?
O1 Ca1 P1 95.32(8) 3_665 9_655 ?
O1 Ca1 P1 165.62(7) . 9_655 ?
O2 Ca1 P1 64.96(9) 8 9_655 ?
O2 Ca1 P1 29.06(9) 9_655 9_655 ?
O2 Ca1 P1 99.51(7) 7_665 9_655 ?
O3 Ca1 P1 93.33(7) 7_665 9_655 ?
O3 Ca1 P1 123.22(7) 8 9_655 ?
O3 Ca1 P1 29.69(6) 9_655 9_655 ?
P1 Ca1 P1 93.62(3) 8 9_655 ?
O1 Ca1 P1 165.62(7) 2_655 7_665 ?
O1 Ca1 P1 97.02(8) 3_665 7_665 ?
O1 Ca1 P1 95.32(8) . 7_665 ?
O2 Ca1 P1 99.51(7) 8 7_665 ?
O2 Ca1 P1 64.96(9) 9_655 7_665 ?
O2 Ca1 P1 29.06(9) 7_665 7_665 ?
O3 Ca1 P1 29.69(6) 7_665 7_665 ?
O3 Ca1 P1 93.33(7) 8 7_665 ?
O3 Ca1 P1 123.22(7) 9_655 7_665 ?
P1 Ca1 P1 93.62(3) 8 7_665 ?
P1 Ca1 P1 93.62(3) 9_655 7_665 ?
O3 Ca2 O3 139.9(2) 9 6 ?
O3 Ca2 F1 86.0(3) 9 10_556 ?
O3 Ca2 F1 123.4(3) 6 10_556 ?
O3 Ca2 F1 123.4(3) 9 . ?
O3 Ca2 F1 86.0(3) 6 . ?
F1 Ca2 F1 38.5(6) 10_556 . ?
O3 Ca2 O2 84.16(8) 9 3_565 ?
O3 Ca2 O2 84.16(8) 6 3_565 ?
F1 Ca2 O2 144.22(17) 10_556 3_565 ?
F1 Ca2 O2 144.22(17) . 3_565 ?
O3 Ca2 O3 134.65(12) 9 10_556 ?
O3 Ca2 O3 75.99(6) 6 10_556 ?
F1 Ca2 O3 92.1(2) 10_556 10_556 ?
F1 Ca2 O3 72.84(17) . 10_556 ?
O2 Ca2 O3 71.41(11) 3_565 10_556 ?
O3 Ca2 O3 76.00(6) 9 . ?
O3 Ca2 O3 134.65(12) 6 . ?
F1 Ca2 O3 72.84(17) 10_556 . ?
F1 Ca2 O3 92.09(19) . . ?
O2 Ca2 O3 71.41(11) 3_565 . ?
O3 Ca2 O3 60.37(13) 10_556 . ?
O3 Ca2 O1 72.01(10) 9 2 ?
O3 Ca2 O1 72.01(10) 6 2 ?
F1 Ca2 O1 111.13(9) 10_556 2 ?
F1 Ca2 O1 111.13(9) . 2 ?
O2 Ca2 O1 98.31(12) 3_565 2 ?
O3 Ca2 O1 147.26(8) 10_556 2 ?
O3 Ca2 O1 147.26(8) . 2 ?
O3 Ca2 P1 105.13(9) 9 . ?
O3 Ca2 P1 105.13(9) 6 . ?
F1 Ca2 P1 82.75(4) 10_556 . ?
F1 Ca2 P1 82.75(4) . . ?
O2 Ca2 P1 66.92(9) 3_565 . ?
O3 Ca2 P1 30.21(7) 10_556 . ?
O3 Ca2 P1 30.21(7) . . ?
O1 Ca2 P1 165.23(9) 2 . ?
O3 Ca2 P1 78.91(8) 9 2 ?
O3 Ca2 P1 78.91(8) 6 2 ?
F1 Ca2 P1 82.63(4) 10_556 2 ?
F1 Ca2 P1 82.63(4) . 2 ?
O2 Ca2 P1 128.56(9) 3_565 2 ?
O3 Ca2 P1 145.79(7) 10_556 2 ?
O3 Ca2 P1 145.79(7) . 2 ?
O1 Ca2 P1 30.26(8) 2 2 ?
P1 Ca2 P1 164.51(4) . 2 ?
O3 Ca2 O3 62.62(7) 9 2 ?
O3 Ca2 O3 106.17(8) 6 2 ?
F1 Ca2 O3 60.01(10) 10_556 2 ?
F1 Ca2 O3 76.07(18) . 2 ?
O2 Ca2 O3 139.67(9) 3_565 2 ?
O3 Ca2 O3 148.62(12) 10_556 2 ?
O3 Ca2 O3 117.30(12) . 2 ?
O1 Ca2 O3 51.76(9) 2 2 ?
P1 Ca2 O3 140.52(6) . 2 ?
P1 Ca2 O3 28.68(5) 2 2 ?
O3 Ca2 O3 106.17(8) 9 11_556 ?
O3 Ca2 O3 62.62(7) 6 11_556 ?
F1 Ca2 O3 76.07(18) 10_556 11_556 ?
F1 Ca2 O3 60.01(10) . 11_556 ?
O2 Ca2 O3 139.67(9) 3_565 11_556 ?
O3 Ca2 O3 117.30(12) 10_556 11_556 ?
O3 Ca2 O3 148.62(12) . 11_556 ?
O1 Ca2 O3 51.76(9) 2 11_556 ?
P1 Ca2 O3 140.52(6) . 11_556 ?
P1 Ca2 O3 28.68(5) 2 11_556 ?
O3 Ca2 O3 46.28(10) 2 11_556 ?
O3 P1 O3 107.2(2) . 10_556 ?
O3 P1 O1 110.72(13) . . ?
O3 P1 O1 110.72(13) 10_556 . ?
O3 P1 O2 108.21(17) . . ?
O3 P1 O2 108.21(17) 10_556 . ?
O1 P1 O2 111.60(19) . . ?
O3 P1 Ca2 53.68(12) . . ?
O3 P1 Ca2 53.68(12) 10_556 . ?
O1 P1 Ca2 129.96(14) . . ?
O2 P1 Ca2 118.44(14) . . ?
O3 P1 Ca2 79.52(15) . 3 ?
O3 P1 Ca2 79.52(15) 10_556 3 ?
O1 P1 Ca2 54.47(14) . 3 ?
O2 P1 Ca2 166.08(14) . 3 ?
Ca2 P1 Ca2 75.49(4) . 3 ?
O3 P1 Ca1 111.89(12) . 4_665 ?
O3 P1 Ca1 60.26(15) 10_556 4_665 ?
O1 P1 Ca1 137.10(9) . 4_665 ?
O2 P1 Ca1 49.04(9) . 4_665 ?
Ca2 P1 Ca1 81.23(3) . 4_665 ?
Ca2 P1 Ca1 139.76(3) 3 4_665 ?
O3 P1 Ca1 60.26(15) . 7_665 ?
O3 P1 Ca1 111.89(12) 10_556 7_665 ?
O1 P1 Ca1 137.10(9) . 7_665 ?
O2 P1 Ca1 49.04(9) . 7_665 ?
Ca2 P1 Ca1 81.23(3) . 7_665 ?
Ca2 P1 Ca1 139.76(3) 3 7_665 ?
Ca1 P1 Ca1 65.32(5) 4_665 7_665 ?
O3 P1 Ca2 122.54(15) . 2_665 ?
O3 P1 Ca2 122.54(15) 10_556 2_665 ?
O1 P1 Ca2 78.34(14) . 2_665 ?
O2 P1 Ca2 33.26(13) . 2_665 ?
Ca2 P1 Ca2 151.70(4) . 2_665 ?
Ca2 P1 Ca2 132.81(5) 3 2_665 ?
Ca1 P1 Ca2 75.03(3) 4_665 2_665 ?
Ca1 P1 Ca2 75.03(3) 7_665 2_665 ?
O3 P1 Ca1 142.80(13) . 10_556 ?
O3 P1 Ca1 90.58(10) 10_556 10_556 ?
O1 P1 Ca1 32.37(6) . 10_556 ?
O2 P1 Ca1 96.14(12) . 10_556 ?
Ca2 P1 Ca1 135.28(3) . 10_556 ?
Ca2 P1 Ca1 71.81(3) 3 10_556 ?
Ca1 P1 Ca1 105.310(17) 4_665 10_556 ?
Ca1 P1 Ca1 142.30(4) 7_665 10_556 ?
Ca2 P1 Ca1 67.32(2) 2_665 10_556 ?
O3 P1 Ca1 90.58(10) . . ?
O3 P1 Ca1 142.80(13) 10_556 . ?
O1 P1 Ca1 32.37(6) . . ?
O2 P1 Ca1 96.14(12) . . ?
Ca2 P1 Ca1 135.28(3) . . ?
Ca2 P1 Ca1 71.81(3) 3 . ?
Ca1 P1 Ca1 142.30(4) 4_665 . ?
Ca1 P1 Ca1 105.311(18) 7_665 . ?
Ca2 P1 Ca1 67.32(2) 2_665 . ?
Ca1 P1 Ca1 58.47(4) 10_556 . ?
O3 P1 Ca2 21.82(10) . 8 ?
O3 P1 Ca2 124.68(14) 10_556 8 ?
O1 P1 Ca2 90.77(6) . 8 ?
O2 P1 Ca2 109.67(3) . 8 ?
Ca2 P1 Ca2 73.13(2) . 8 ?
Ca2 P1 Ca2 73.08(2) 3 8 ?
Ca1 P1 Ca2 130.12(4) 4_665 8 ?
Ca1 P1 Ca2 68.94(2) 7_665 8 ?
Ca2 P1 Ca2 111.25(2) 2_665 8 ?
Ca1 P1 Ca2 123.11(3) 10_556 8 ?
Ca1 P1 Ca2 68.76(2) . 8 ?
P1 O1 Ca1 126.73(11) . 10_556 ?
P1 O1 Ca1 126.73(11) . . ?
Ca1 O1 Ca1 93.96(13) 10_556 . ?
P1 O1 Ca2 95.27(16) . 3 ?
Ca1 O1 Ca2 105.79(11) 10_556 3 ?
Ca1 O1 Ca2 105.79(11) . 3 ?
P1 O2 Ca2 125.36(19) . 2_665 ?
P1 O2 Ca1 101.90(13) . 7_665 ?
Ca2 O2 Ca1 116.03(11) 2_665 7_665 ?
P1 O2 Ca1 101.90(13) . 4_665 ?
Ca2 O2 Ca1 116.03(11) 2_665 4_665 ?
Ca1 O2 Ca1 88.73(12) 7_665 4_665 ?
P1 O3 Ca2 143.56(16) . 8 ?
P1 O3 Ca2 96.10(15) . . ?
Ca2 O3 Ca2 115.24(12) 8 . ?
P1 O3 Ca1 90.05(16) . 7_665 ?
Ca2 O3 Ca1 100.69(14) 8 7_665 ?
Ca2 O3 Ca1 101.58(10) . 7_665 ?
P1 O3 Ca2 71.80(14) . 3 ?
Ca2 O3 Ca2 93.59(12) 8 3 ?
Ca2 O3 Ca2 82.12(12) . 3 ?
Ca1 O3 Ca2 161.81(11) 7_665 3 ?
F1 F1 Ca2 70.8(3) 10_556 2 ?
F1 F1 Ca2 70.8(3) 10_556 3 ?
Ca2 F1 Ca2 109.7(3) 2 3 ?
F1 F1 Ca2 70.8(3) 10_556 . ?
Ca2 F1 Ca2 109.7(3) 2 . ?
Ca2 F1 Ca2 109.7(3) 3 . ?

_refine_diff_density_max         1.224
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.200



data_Apatite_P9

_publ_requested_journal          'American Mineralogist'
_publ_contact_author_name        
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
_publ_contact_author_address     
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
_publ_contact_author_email       mrucks@princeton.edu
_publ_contact_author_phone       609-258-6769
loop_
_publ_author_name
_publ_author_address
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
'Finkelstein, Gregory J.' ''
'Zhang, Dongzhou' ''
'Dera, Przemyslaw K.' ''
'Duffy, Thomas S.' ''

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_mineral           fluorapatite
_chemical_formula_moiety         '3(O4 P), F, 5(Ca)'
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_compound_source        'Durango, Mexico'
_chemical_formula_weight         504.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.1055 0.1172
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F 0.0045 0.0035
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0024 0.0021
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.0396 0.0346
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   8.8132(3)
_cell_length_b                   8.8132(3)
_cell_length_c                   6.5589(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     441.19(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    895
_cell_measurement_theta_min      2.4997
_cell_measurement_theta_max      19.4215
_exptl_crystal_recrystallization_method none

_exptl_crystal_description       platlet
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      295(2)
_diffrn_ambient_pressure         
;22700000
;
_exptl_crystal_density_diffrn    3.796
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    0.901
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6133
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, GSECARS, 13BMC'
_diffrn_measurement_device	 '6-circle kappa goniometer'
_diffrn_measurement_device_type  'Dectris Pilatus3 1M Pixel Array Detector'
_diffrn_reflns_number            1414
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.629
_diffrn_reflns_theta_max         19.427
_diffrn_reflns_theta_full        15.094
_diffrn_measured_fraction_theta_max 0.702
_diffrn_measured_fraction_theta_full 0.852
_diffrn_reflns_Laue_measured_fraction_max 0.702
_diffrn_reflns_Laue_measured_fraction_full 0.852
_diffrn_reflns_point_group_measured_fraction_max 0.702
_diffrn_reflns_point_group_measured_fraction_full 0.852
_reflns_number_total             421
_reflns_number_gt                376
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;This data collection was done while the crystal 
was subjected to 22.7 GPa pressure, within a 
Boehler-Almax-type diamond anvil cell with a 70 
degree conical opening. Data were collected along
a single rotation axis ober a 65 degree angular
range.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0693P)²+0.3543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         421
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.666667 0.333333 -0.00207(18) 0.0101(3) Uani 1 3 d S T P . .
Ca2 Ca -0.01732(11) 0.22589(11) 0.250000 0.0056(3) Uani 1 2 d S T P . .
P1 P 0.37090(15) 0.39812(14) 0.250000 0.0040(3) Uani 1 2 d S T P . .
O1 O 0.4848(4) 0.3157(5) 0.250000 0.0097(6) Uani 1 2 d S T P . .
O2 O 0.4774(4) 0.5956(5) 0.250000 0.0184(9) Uani 1 2 d S T P . .
O3 O 0.2537(4) 0.3410(5) 0.0650(5) 0.0226(8) Uani 1 1 d . . . . .
F1 F 0.000000 0.000000 0.3789(19) 0.027(2) Uani 0.5 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.253(2) 3_665 ?
Ca1 O1 2.253(2) . ?
Ca1 O1 2.253(2) 2_655 ?
Ca1 O2 2.333(3) 8 ?
Ca1 O2 2.333(3) 9_655 ?
Ca1 O2 2.333(3) 7_665 ?
Ca1 O3 2.625(4) 9_655 ?
Ca1 O3 2.625(4) 8 ?
Ca1 O3 2.625(4) 7_665 ?
Ca1 P1 3.0231(11) 8 ?
Ca1 P1 3.0231(11) 9_655 ?
Ca1 P1 3.0231(11) 7_665 ?
Ca2 O3 2.204(3) 9 ?
Ca2 O3 2.204(3) 6 ?
Ca2 F1 2.237(5) . ?
Ca2 F1 2.237(5) 10_556 ?
Ca2 O2 2.268(4) 3_565 ?
Ca2 O3 2.405(3) 10_556 ?
Ca2 O3 2.405(3) . ?
Ca2 O1 2.418(4) 2 ?
Ca2 P1 2.9585(13) 2 ?
Ca2 P1 2.9693(14) . ?
Ca2 O3 3.058(4) 2 ?
Ca2 O3 3.058(4) 11_556 ?
P1 O1 1.505(3) . ?
P1 O3 1.508(3) 10_556 ?
P1 O3 1.508(3) . ?
P1 O2 1.509(4) . ?
F1 F1 1.59(2) 7_556 ?
F1 F1 1.69(2) 10_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O1 72.09(10) 3_665 . ?
O1 Ca1 O1 72.09(10) 3_665 2_655 ?
O1 Ca1 O1 72.09(10) . 2_655 ?
O1 Ca1 O2 154.87(12) 3_665 8 ?
O1 Ca1 O2 124.24(11) . 8 ?
O1 Ca1 O2 93.79(9) 2_655 8 ?
O1 Ca1 O2 93.79(9) 3_665 9_655 ?
O1 Ca1 O2 154.87(12) . 9_655 ?
O1 Ca1 O2 124.24(11) 2_655 9_655 ?
O2 Ca1 O2 76.78(10) 8 9_655 ?
O1 Ca1 O2 124.24(11) 3_665 7_665 ?
O1 Ca1 O2 93.79(9) . 7_665 ?
O1 Ca1 O2 154.87(12) 2_655 7_665 ?
O2 Ca1 O2 76.78(10) 8 7_665 ?
O2 Ca1 O2 76.78(10) 9_655 7_665 ?
O1 Ca1 O3 89.01(11) 3_665 9_655 ?
O1 Ca1 O3 138.70(11) . 9_655 ?
O1 Ca1 O3 67.16(10) 2_655 9_655 ?
O2 Ca1 O3 66.12(11) 8 9_655 ?
O2 Ca1 O3 58.71(11) 9_655 9_655 ?
O2 Ca1 O3 126.55(10) 7_665 9_655 ?
O1 Ca1 O3 138.70(11) 3_665 8 ?
O1 Ca1 O3 67.16(10) . 8 ?
O1 Ca1 O3 89.01(11) 2_655 8 ?
O2 Ca1 O3 58.71(11) 8 8 ?
O2 Ca1 O3 126.55(10) 9_655 8 ?
O2 Ca1 O3 66.12(11) 7_665 8 ?
O3 Ca1 O3 117.58(4) 9_655 8 ?
O1 Ca1 O3 67.16(10) 3_665 7_665 ?
O1 Ca1 O3 89.01(11) . 7_665 ?
O1 Ca1 O3 138.70(11) 2_655 7_665 ?
O2 Ca1 O3 126.55(10) 8 7_665 ?
O2 Ca1 O3 66.12(11) 9_655 7_665 ?
O2 Ca1 O3 58.71(11) 7_665 7_665 ?
O3 Ca1 O3 117.58(4) 9_655 7_665 ?
O3 Ca1 O3 117.58(4) 8 7_665 ?
O1 Ca1 P1 165.30(7) 3_665 8 ?
O1 Ca1 P1 96.92(8) . 8 ?
O1 Ca1 P1 95.52(8) 2_655 8 ?
O2 Ca1 P1 29.27(9) 8 8 ?
O2 Ca1 P1 99.86(7) 9_655 8 ?
O2 Ca1 P1 64.93(9) 7_665 8 ?
O3 Ca1 P1 93.43(7) 9_655 8 ?
O3 Ca1 P1 29.91(6) 8 8 ?
O3 Ca1 P1 123.60(7) 7_665 8 ?
O1 Ca1 P1 95.52(8) 3_665 9_655 ?
O1 Ca1 P1 165.31(7) . 9_655 ?
O1 Ca1 P1 96.92(8) 2_655 9_655 ?
O2 Ca1 P1 64.93(9) 8 9_655 ?
O2 Ca1 P1 29.27(9) 9_655 9_655 ?
O2 Ca1 P1 99.86(7) 7_665 9_655 ?
O3 Ca1 P1 29.91(6) 9_655 9_655 ?
O3 Ca1 P1 123.60(7) 8 9_655 ?
O3 Ca1 P1 93.43(7) 7_665 9_655 ?
P1 Ca1 P1 93.78(3) 8 9_655 ?
O1 Ca1 P1 96.93(8) 3_665 7_665 ?
O1 Ca1 P1 95.52(8) . 7_665 ?
O1 Ca1 P1 165.31(7) 2_655 7_665 ?
O2 Ca1 P1 99.86(7) 8 7_665 ?
O2 Ca1 P1 64.93(9) 9_655 7_665 ?
O2 Ca1 P1 29.27(9) 7_665 7_665 ?
O3 Ca1 P1 123.60(7) 9_655 7_665 ?
O3 Ca1 P1 93.43(7) 8 7_665 ?
O3 Ca1 P1 29.91(6) 7_665 7_665 ?
P1 Ca1 P1 93.78(3) 8 7_665 ?
P1 Ca1 P1 93.78(3) 9_655 7_665 ?
O3 Ca2 O3 139.2(2) 9 6 ?
O3 Ca2 F1 126.9(3) 9 . ?
O3 Ca2 F1 83.8(3) 6 . ?
O3 Ca2 F1 83.8(3) 9 10_556 ?
O3 Ca2 F1 126.9(3) 6 10_556 ?
F1 Ca2 F1 44.4(6) . 10_556 ?
O3 Ca2 O2 83.51(8) 9 3_565 ?
O3 Ca2 O2 83.51(8) 6 3_565 ?
F1 Ca2 O2 142.68(18) . 3_565 ?
F1 Ca2 O2 142.68(18) 10_556 3_565 ?
O3 Ca2 O3 134.43(12) 9 10_556 ?
O3 Ca2 O3 75.77(6) 6 10_556 ?
F1 Ca2 O3 71.89(15) . 10_556 ?
F1 Ca2 O3 94.05(18) 10_556 10_556 ?
O2 Ca2 O3 70.99(11) 3_565 10_556 ?
O3 Ca2 O3 75.77(6) 9 . ?
O3 Ca2 O3 134.43(12) 6 . ?
F1 Ca2 O3 94.05(18) . . ?
F1 Ca2 O3 71.89(15) 10_556 . ?
O2 Ca2 O3 70.99(11) 3_565 . ?
O3 Ca2 O3 60.61(14) 10_556 . ?
O3 Ca2 O1 71.79(10) 9 2 ?
O3 Ca2 O1 71.79(10) 6 2 ?
F1 Ca2 O1 111.51(10) . 2 ?
F1 Ca2 O1 111.51(10) 10_556 2 ?
O2 Ca2 O1 97.47(12) 3_565 2 ?
O3 Ca2 O1 146.63(9) 10_556 2 ?
O3 Ca2 O1 146.63(9) . 2 ?
O3 Ca2 P1 78.99(8) 9 2 ?
O3 Ca2 P1 78.99(8) 6 2 ?
F1 Ca2 P1 83.42(3) . 2 ?
F1 Ca2 P1 83.42(3) 10_556 2 ?
O2 Ca2 P1 127.91(10) 3_565 2 ?
O3 Ca2 P1 146.20(7) 10_556 2 ?
O3 Ca2 P1 146.19(7) . 2 ?
O1 Ca2 P1 30.44(8) 2 2 ?
O3 Ca2 P1 104.95(9) 9 . ?
O3 Ca2 P1 104.95(9) 6 . ?
F1 Ca2 P1 83.17(3) . . ?
F1 Ca2 P1 83.17(3) 10_556 . ?
O2 Ca2 P1 66.58(10) 3_565 . ?
O3 Ca2 P1 30.33(7) 10_556 . ?
O3 Ca2 P1 30.33(7) . . ?
O1 Ca2 P1 164.05(9) 2 . ?
P1 Ca2 P1 165.51(5) 2 . ?
O3 Ca2 O3 62.74(7) 9 2 ?
O3 Ca2 O3 106.61(8) 6 2 ?
F1 Ca2 O3 78.16(16) . 2 ?
F1 Ca2 O3 59.66(9) 10_556 2 ?
O2 Ca2 O3 139.16(10) 3_565 2 ?
O3 Ca2 O3 149.57(11) 10_556 2 ?
O3 Ca2 O3 117.50(12) . 2 ?
O1 Ca2 O3 52.14(9) 2 2 ?
P1 Ca2 O3 28.96(5) 2 2 ?
P1 Ca2 O3 141.05(6) . 2 ?
O3 Ca2 O3 106.61(8) 9 11_556 ?
O3 Ca2 O3 62.74(7) 6 11_556 ?
F1 Ca2 O3 59.66(9) . 11_556 ?
F1 Ca2 O3 78.16(16) 10_556 11_556 ?
O2 Ca2 O3 139.16(10) 3_565 11_556 ?
O3 Ca2 O3 117.50(12) 10_556 11_556 ?
O3 Ca2 O3 149.57(11) . 11_556 ?
O1 Ca2 O3 52.14(9) 2 11_556 ?
P1 Ca2 O3 28.96(5) 2 11_556 ?
P1 Ca2 O3 141.05(6) . 11_556 ?
O3 Ca2 O3 46.76(11) 2 11_556 ?
O1 P1 O3 110.45(13) . 10_556 ?
O1 P1 O3 110.45(13) . . ?
O3 P1 O3 107.2(3) 10_556 . ?
O1 P1 O2 112.12(19) . . ?
O3 P1 O2 108.21(17) 10_556 . ?
O3 P1 O2 108.21(17) . . ?
O1 P1 Ca2 54.52(14) . 3 ?
O3 P1 Ca2 79.19(15) 10_556 3 ?
O3 P1 Ca2 79.19(15) . 3 ?
O2 P1 Ca2 166.64(15) . 3 ?
O1 P1 Ca2 129.01(14) . . ?
O3 P1 Ca2 53.67(12) 10_556 . ?
O3 P1 Ca2 53.67(12) . . ?
O2 P1 Ca2 118.87(14) . . ?
Ca2 P1 Ca2 74.49(5) 3 . ?
O1 P1 Ca1 137.61(9) . 4_665 ?
O3 P1 Ca1 60.25(15) 10_556 4_665 ?
O3 P1 Ca1 111.70(12) . 4_665 ?
O2 P1 Ca1 49.11(10) . 4_665 ?
Ca2 P1 Ca1 139.43(3) 3 4_665 ?
Ca2 P1 Ca1 81.43(3) . 4_665 ?
O1 P1 Ca1 137.61(9) . 7_665 ?
O3 P1 Ca1 111.70(12) 10_556 7_665 ?
O3 P1 Ca1 60.25(15) . 7_665 ?
O2 P1 Ca1 49.11(10) . 7_665 ?
Ca2 P1 Ca1 139.43(3) 3 7_665 ?
Ca2 P1 Ca1 81.43(3) . 7_665 ?
Ca1 P1 Ca1 65.08(4) 4_665 7_665 ?
O1 P1 Ca1 32.70(6) . 10_556 ?
O3 P1 Ca1 90.40(11) 10_556 10_556 ?
O3 P1 Ca1 142.89(12) . 10_556 ?
O2 P1 Ca1 96.19(12) . 10_556 ?
Ca2 P1 Ca1 72.26(3) 3 10_556 ?
Ca2 P1 Ca1 134.83(3) . 10_556 ?
Ca1 P1 Ca1 105.407(18) 4_665 10_556 ?
Ca1 P1 Ca1 142.54(4) 7_665 10_556 ?
O1 P1 Ca1 32.70(6) . . ?
O3 P1 Ca1 142.89(12) 10_556 . ?
O3 P1 Ca1 90.40(11) . . ?
O2 P1 Ca1 96.19(12) . . ?
Ca2 P1 Ca1 72.26(3) 3 . ?
Ca2 P1 Ca1 134.83(3) . . ?
Ca1 P1 Ca1 142.54(4) 4_665 . ?
Ca1 P1 Ca1 105.407(18) 7_665 . ?
Ca1 P1 Ca1 58.80(4) 10_556 . ?
O1 P1 Ca2 78.93(14) . 2_665 ?
O3 P1 Ca2 122.52(15) 10_556 2_665 ?
O3 P1 Ca2 122.52(15) . 2_665 ?
O2 P1 Ca2 33.19(14) . 2_665 ?
Ca2 P1 Ca2 133.45(4) 3 2_665 ?
Ca2 P1 Ca2 152.06(4) . 2_665 ?
Ca1 P1 Ca2 75.10(3) 4_665 2_665 ?
Ca1 P1 Ca2 75.10(3) 7_665 2_665 ?
Ca1 P1 Ca2 67.48(2) 10_556 2_665 ?
Ca1 P1 Ca2 67.48(2) . 2_665 ?
O1 P1 Ca2 90.75(6) . 8 ?
O3 P1 Ca2 124.23(15) 10_556 8 ?
O3 P1 Ca2 21.50(10) . 8 ?
O2 P1 Ca2 109.97(3) . 8 ?
Ca2 P1 Ca2 72.72(3) 3 8 ?
Ca2 P1 Ca2 72.61(3) . 8 ?
Ca1 P1 Ca2 129.88(4) 4_665 8 ?
Ca1 P1 Ca2 69.12(2) 7_665 8 ?
Ca1 P1 Ca2 123.41(3) 10_556 8 ?
Ca1 P1 Ca2 68.92(2) . 8 ?
Ca2 P1 Ca2 111.69(2) 2_665 8 ?
P1 O1 Ca1 126.15(11) . 10_556 ?
P1 O1 Ca1 126.15(11) . . ?
Ca1 O1 Ca1 94.39(13) 10_556 . ?
P1 O1 Ca2 95.04(16) . 3 ?
Ca1 O1 Ca2 106.51(11) 10_556 3 ?
Ca1 O1 Ca2 106.51(11) . 3 ?
P1 O2 Ca2 125.4(2) . 2_665 ?
P1 O2 Ca1 101.63(13) . 7_665 ?
Ca2 O2 Ca1 116.34(12) 2_665 7_665 ?
P1 O2 Ca1 101.63(13) . 4_665 ?
Ca2 O2 Ca1 116.34(12) 2_665 4_665 ?
Ca1 O2 Ca1 88.37(13) 7_665 4_665 ?
P1 O3 Ca2 143.98(16) . 8 ?
P1 O3 Ca2 96.00(16) . . ?
Ca2 O3 Ca2 114.53(12) 8 . ?
P1 O3 Ca1 89.84(15) . 7_665 ?
Ca2 O3 Ca1 101.35(15) 8 7_665 ?
Ca2 O3 Ca1 101.91(10) . 7_665 ?
P1 O3 Ca2 71.85(14) . 3 ?
Ca2 O3 Ca2 93.55(11) 8 3 ?
Ca2 O3 Ca2 81.14(12) . 3 ?
Ca1 O3 Ca2 161.68(11) 7_665 3 ?
F1 F1 F1 180.0 7_556 10_556 ?
F1 F1 Ca2 112.2(3) 7_556 2 ?
F1 F1 Ca2 67.8(3) 10_556 2 ?
F1 F1 Ca2 112.2(3) 7_556 3 ?
F1 F1 Ca2 67.8(3) 10_556 3 ?
Ca2 F1 Ca2 106.6(3) 2 3 ?
F1 F1 Ca2 112.2(3) 7_556 . ?
F1 F1 Ca2 67.8(3) 10_556 . ?
Ca2 F1 Ca2 106.6(3) 2 . ?
Ca2 F1 Ca2 106.6(3) 3 . ?

_refine_diff_density_max         1.182
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.193



 
data_Apatite_P10

_publ_requested_journal          'American Mineralogist'
_publ_contact_author_name        
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
_publ_contact_author_address     
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
_publ_contact_author_email       mrucks@princeton.edu
_publ_contact_author_phone       609-258-6769
loop_
_publ_author_name
_publ_author_address
'Melinda J. Rucks or Thomas S. Duffy (princeton University)'
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
'Finkelstein, Gregory J.' ''
'Zhang, Dongzhou' ''
'Dera, Przemyslaw K.' ''
'Duffy, Thomas S.' ''

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_mineral           fluorapatite
_chemical_formula_moiety         '3(O4 P), F, 5(Ca)'
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_compound_source        'Durango, Mexico'
_chemical_formula_weight         504.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.1055 0.1172
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F 0.0045 0.0035
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0024 0.0021
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.0396 0.0346
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   8.7588(3)
_cell_length_b                   8.7588(3)
_cell_length_c                   6.5171(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     432.99(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    873
_cell_measurement_theta_min      2.5155
_cell_measurement_theta_max      19.3918
_exptl_crystal_recrystallization_method none

_exptl_crystal_description       platlet
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      295(2)
_diffrn_ambient_pressure         
;25800000
;
_exptl_crystal_density_diffrn    3.868
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    0.918
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5999
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, GSECARS, 13BMC'
_diffrn_measurement_device	 '6-circle kappa goniometer'
_diffrn_measurement_device_type  'Dectris Pilatus3 1M Pixel Array Detector'
_diffrn_reflns_number            1387
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.639
_diffrn_reflns_theta_max         19.466
_diffrn_reflns_theta_full        15.094
_diffrn_measured_fraction_theta_max 0.697
_diffrn_measured_fraction_theta_full 0.836
_diffrn_reflns_Laue_measured_fraction_max 0.697
_diffrn_reflns_Laue_measured_fraction_full 0.836
_diffrn_reflns_point_group_measured_fraction_max 0.697
_diffrn_reflns_point_group_measured_fraction_full 0.836
_reflns_number_total             414
_reflns_number_gt                367
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;This data collection was done while the crystal 
was subjected to 25.8 GPa pressure, within a 
Boehler-Almax-type diamond anvil cell with a 70 
degree conical opening. Data were collected along
a single rotation axis ober a 65 degree angular
range.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+0.8573P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         414
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.666667 0.333333 -0.00224(18) 0.0116(3) Uani 1 3 d S T P . .
Ca2 Ca -0.01742(10) 0.22328(11) 0.250000 0.0062(2) Uani 1 2 d S T P . .
P1 P 0.37167(14) 0.39808(14) 0.250000 0.0050(3) Uani 1 2 d S T P . .
O1 O 0.4854(4) 0.3144(4) 0.250000 0.0119(6) Uani 1 2 d S T P . .
O2 O 0.4795(4) 0.5967(4) 0.250000 0.0192(8) Uani 1 2 d S T P . .
O3 O 0.2537(3) 0.3412(4) 0.0636(5) 0.0236(7) Uani 1 1 d . . . . .
F1 F 0.000000 0.000000 0.3990(17) 0.028(2) Uani 0.5 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.233(2) . ?
Ca1 O1 2.233(2) 2_655 ?
Ca1 O1 2.233(2) 3_665 ?
Ca1 O2 2.325(3) 8 ?
Ca1 O2 2.325(3) 9_655 ?
Ca1 O2 2.325(3) 7_665 ?
Ca1 O3 2.605(3) 7_665 ?
Ca1 O3 2.605(3) 8 ?
Ca1 O3 2.605(3) 9_655 ?
Ca1 P1 3.0074(11) 9_655 ?
Ca1 P1 3.0074(11) 8 ?
Ca1 P1 3.0074(11) 7_665 ?
Ca2 O3 2.189(3) 9 ?
Ca2 O3 2.189(3) 6 ?
Ca2 F1 2.256(5) 10_556 ?
Ca2 F1 2.256(5) . ?
Ca2 O2 2.258(3) 3_565 ?
Ca2 O3 2.393(3) 10_556 ?
Ca2 O3 2.393(3) . ?
Ca2 O1 2.405(3) 2 ?
Ca2 P1 2.9338(13) 2 ?
Ca2 P1 2.9565(13) . ?
Ca2 O3 3.035(4) 2 ?
Ca2 O3 3.035(4) 11_556 ?
P1 O3 1.509(3) . ?
P1 O3 1.509(3) 10_556 ?
P1 O1 1.503(3) . ?
P1 O2 1.508(3) . ?
F1 F1 1.32(2) 7_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O1 71.79(10) . 2_655 ?
O1 Ca1 O1 71.78(10) . 3_665 ?
O1 Ca1 O1 71.79(10) 2_655 3_665 ?
O1 Ca1 O2 124.22(10) . 8 ?
O1 Ca1 O2 93.77(8) 2_655 8 ?
O1 Ca1 O2 154.81(11) 3_665 8 ?
O1 Ca1 O2 154.81(11) . 9_655 ?
O1 Ca1 O2 124.22(10) 2_655 9_655 ?
O1 Ca1 O2 93.77(8) 3_665 9_655 ?
O2 Ca1 O2 77.10(10) 8 9_655 ?
O1 Ca1 O2 93.78(8) . 7_665 ?
O1 Ca1 O2 154.81(11) 2_655 7_665 ?
O1 Ca1 O2 124.22(10) 3_665 7_665 ?
O2 Ca1 O2 77.10(10) 8 7_665 ?
O2 Ca1 O2 77.10(10) 9_655 7_665 ?
O1 Ca1 O3 89.19(11) . 7_665 ?
O1 Ca1 O3 138.20(10) 2_655 7_665 ?
O1 Ca1 O3 66.92(9) 3_665 7_665 ?
O2 Ca1 O3 127.00(10) 8 7_665 ?
O2 Ca1 O3 65.91(10) 9_655 7_665 ?
O2 Ca1 O3 59.09(10) 7_665 7_665 ?
O1 Ca1 O3 66.92(9) . 8 ?
O1 Ca1 O3 89.19(11) 2_655 8 ?
O1 Ca1 O3 138.20(10) 3_665 8 ?
O2 Ca1 O3 59.09(10) 8 8 ?
O2 Ca1 O3 127.00(10) 9_655 8 ?
O2 Ca1 O3 65.91(10) 7_665 8 ?
O3 Ca1 O3 117.68(4) 7_665 8 ?
O1 Ca1 O3 138.20(10) . 9_655 ?
O1 Ca1 O3 66.92(9) 2_655 9_655 ?
O1 Ca1 O3 89.19(11) 3_665 9_655 ?
O2 Ca1 O3 65.91(10) 8 9_655 ?
O2 Ca1 O3 59.09(10) 9_655 9_655 ?
O2 Ca1 O3 127.00(10) 7_665 9_655 ?
O3 Ca1 O3 117.68(3) 7_665 9_655 ?
O3 Ca1 O3 117.68(3) 8 9_655 ?
O1 Ca1 P1 165.06(7) . 9_655 ?
O1 Ca1 P1 96.86(7) 2_655 9_655 ?
O1 Ca1 P1 95.74(7) 3_665 9_655 ?
O2 Ca1 P1 64.85(8) 8 9_655 ?
O2 Ca1 P1 29.47(8) 9_655 9_655 ?
O2 Ca1 P1 100.20(7) 7_665 9_655 ?
O3 Ca1 P1 93.44(7) 7_665 9_655 ?
O3 Ca1 P1 123.89(7) 8 9_655 ?
O3 Ca1 P1 30.11(6) 9_655 9_655 ?
O1 Ca1 P1 96.86(7) . 8 ?
O1 Ca1 P1 95.74(7) 2_655 8 ?
O1 Ca1 P1 165.06(7) 3_665 8 ?
O2 Ca1 P1 29.47(8) 8 8 ?
O2 Ca1 P1 100.20(7) 9_655 8 ?
O2 Ca1 P1 64.85(8) 7_665 8 ?
O3 Ca1 P1 123.89(7) 7_665 8 ?
O3 Ca1 P1 30.11(6) 8 8 ?
O3 Ca1 P1 93.44(7) 9_655 8 ?
P1 Ca1 P1 93.88(3) 9_655 8 ?
O1 Ca1 P1 95.74(7) . 7_665 ?
O1 Ca1 P1 165.06(7) 2_655 7_665 ?
O1 Ca1 P1 96.86(7) 3_665 7_665 ?
O2 Ca1 P1 100.20(7) 8 7_665 ?
O2 Ca1 P1 64.85(8) 9_655 7_665 ?
O2 Ca1 P1 29.47(8) 7_665 7_665 ?
O3 Ca1 P1 30.11(6) 7_665 7_665 ?
O3 Ca1 P1 93.44(7) 8 7_665 ?
O3 Ca1 P1 123.89(7) 9_655 7_665 ?
P1 Ca1 P1 93.88(3) 9_655 7_665 ?
P1 Ca1 P1 93.88(3) 8 7_665 ?
O3 Ca2 O3 138.13(19) 9 6 ?
O3 Ca2 F1 81.3(3) 9 10_556 ?
O3 Ca2 F1 130.7(3) 6 10_556 ?
O3 Ca2 F1 130.7(3) 9 . ?
O3 Ca2 F1 81.3(3) 6 . ?
F1 Ca2 F1 51.0(5) 10_556 . ?
O3 Ca2 O2 82.89(8) 9 3_565 ?
O3 Ca2 O2 82.89(8) 6 3_565 ?
F1 Ca2 O2 140.98(17) 10_556 3_565 ?
F1 Ca2 O2 140.98(17) . 3_565 ?
O3 Ca2 O3 134.40(11) 9 10_556 ?
O3 Ca2 O3 75.62(6) 6 10_556 ?
F1 Ca2 O3 96.32(16) 10_556 10_556 ?
F1 Ca2 O3 70.92(13) . 10_556 ?
O2 Ca2 O3 70.67(10) 3_565 10_556 ?
O3 Ca2 O3 75.62(6) 9 . ?
O3 Ca2 O3 134.40(11) 6 . ?
F1 Ca2 O3 70.92(13) 10_556 . ?
F1 Ca2 O3 96.32(16) . . ?
O2 Ca2 O3 70.67(10) 3_565 . ?
O3 Ca2 O3 60.99(13) 10_556 . ?
O3 Ca2 O1 71.38(9) 9 2 ?
O3 Ca2 O1 71.38(9) 6 2 ?
F1 Ca2 O1 111.74(9) 10_556 2 ?
F1 Ca2 O1 111.74(9) . 2 ?
O2 Ca2 O1 96.38(12) 3_565 2 ?
O3 Ca2 O1 145.83(8) 10_556 2 ?
O3 Ca2 O1 145.83(8) . 2 ?
O3 Ca2 P1 78.89(7) 9 2 ?
O3 Ca2 P1 78.89(7) 6 2 ?
F1 Ca2 P1 84.15(3) 10_556 2 ?
F1 Ca2 P1 84.15(3) . 2 ?
O2 Ca2 P1 127.09(9) 3_565 2 ?
O3 Ca2 P1 146.53(6) 10_556 2 ?
O3 Ca2 P1 146.53(6) . 2 ?
O1 Ca2 P1 30.71(8) 2 2 ?
O3 Ca2 P1 104.95(8) 9 . ?
O3 Ca2 P1 104.95(8) 6 . ?
F1 Ca2 P1 83.62(3) 10_556 . ?
F1 Ca2 P1 83.62(3) . . ?
O2 Ca2 P1 66.47(9) 3_565 . ?
O3 Ca2 P1 30.51(6) 10_556 . ?
O3 Ca2 P1 30.51(6) . . ?
O1 Ca2 P1 162.85(9) 2 . ?
P1 Ca2 P1 166.44(4) 2 . ?
O3 Ca2 O3 62.75(6) 9 2 ?
O3 Ca2 O3 106.84(8) 6 2 ?
F1 Ca2 O3 59.20(8) 10_556 2 ?
F1 Ca2 O3 80.36(15) . 2 ?
O2 Ca2 O3 138.53(9) 3_565 2 ?
O3 Ca2 O3 150.56(10) 10_556 2 ?
O3 Ca2 O3 117.69(11) . 2 ?
O1 Ca2 O3 52.59(8) 2 2 ?
P1 Ca2 O3 29.22(5) 2 2 ?
P1 Ca2 O3 141.52(6) . 2 ?
O3 Ca2 O3 106.84(8) 9 11_556 ?
O3 Ca2 O3 62.75(6) 6 11_556 ?
F1 Ca2 O3 80.36(15) 10_556 11_556 ?
F1 Ca2 O3 59.20(8) . 11_556 ?
O2 Ca2 O3 138.53(9) 3_565 11_556 ?
O3 Ca2 O3 117.69(11) 10_556 11_556 ?
O3 Ca2 O3 150.55(10) . 11_556 ?
O1 Ca2 O3 52.59(8) 2 11_556 ?
P1 Ca2 O3 29.22(5) 2 11_556 ?
P1 Ca2 O3 141.52(6) . 11_556 ?
O3 Ca2 O3 47.18(10) 2 11_556 ?
O3 P1 O3 107.2(2) . 10_556 ?
O3 P1 O1 110.52(12) . . ?
O3 P1 O1 110.52(12) 10_556 . ?
O3 P1 O2 108.14(16) . . ?
O3 P1 O2 108.14(16) 10_556 . ?
O1 P1 O2 112.14(19) . . ?
O3 P1 Ca2 79.09(14) . 3 ?
O3 P1 Ca2 79.10(14) 10_556 3 ?
O1 P1 Ca2 54.81(13) . 3 ?
O2 P1 Ca2 166.94(14) . 3 ?
O3 P1 Ca2 53.64(12) . . ?
O3 P1 Ca2 53.63(12) 10_556 . ?
O1 P1 Ca2 128.37(14) . . ?
O2 P1 Ca2 119.50(14) . . ?
Ca2 P1 Ca2 73.56(4) 3 . ?
O3 P1 Ca1 111.37(11) . 4_665 ?
O3 P1 Ca1 60.00(13) 10_556 4_665 ?
O1 P1 Ca1 137.89(8) . 4_665 ?
O2 P1 Ca1 49.34(10) . 4_665 ?
Ca2 P1 Ca1 139.10(3) 3 4_665 ?
Ca2 P1 Ca1 81.63(3) . 4_665 ?
O3 P1 Ca1 60.00(13) . 7_665 ?
O3 P1 Ca1 111.37(11) 10_556 7_665 ?
O1 P1 Ca1 137.89(8) . 7_665 ?
O2 P1 Ca1 49.34(10) . 7_665 ?
Ca2 P1 Ca1 139.10(3) 3 7_665 ?
Ca2 P1 Ca1 81.63(3) . 7_665 ?
Ca1 P1 Ca1 64.95(4) 4_665 7_665 ?
O3 P1 Ca1 143.15(11) . 10_556 ?
O3 P1 Ca1 90.47(10) 10_556 10_556 ?
O1 P1 Ca1 32.87(6) . 10_556 ?
O2 P1 Ca1 95.98(12) . 10_556 ?
Ca2 P1 Ca1 72.74(3) 3 10_556 ?
Ca2 P1 Ca1 134.51(3) . 10_556 ?
Ca1 P1 Ca1 105.477(17) 4_665 10_556 ?
Ca1 P1 Ca1 142.67(4) 7_665 10_556 ?
O3 P1 Ca1 90.47(10) . . ?
O3 P1 Ca1 143.15(11) 10_556 . ?
O1 P1 Ca1 32.87(6) . . ?
O2 P1 Ca1 95.98(12) . . ?
Ca2 P1 Ca1 72.74(3) 3 . ?
Ca2 P1 Ca1 134.51(3) . . ?
Ca1 P1 Ca1 142.67(4) 4_665 . ?
Ca1 P1 Ca1 105.478(17) 7_665 . ?
Ca1 P1 Ca1 58.94(4) 10_556 . ?
O3 P1 Ca2 122.37(14) . 2_665 ?
O3 P1 Ca2 122.37(14) 10_556 2_665 ?
O1 P1 Ca2 79.33(13) . 2_665 ?
O2 P1 Ca2 32.81(13) . 2_665 ?
Ca2 P1 Ca2 134.13(4) 3 2_665 ?
Ca2 P1 Ca2 152.30(4) . 2_665 ?
Ca1 P1 Ca2 75.09(2) 4_665 2_665 ?
Ca1 P1 Ca2 75.09(2) 7_665 2_665 ?
Ca1 P1 Ca2 67.61(2) 10_556 2_665 ?
Ca1 P1 Ca2 67.62(2) . 2_665 ?
O3 P1 Ca2 21.36(10) . 8 ?
O3 P1 Ca2 123.88(14) 10_556 8 ?
O1 P1 Ca2 90.80(5) . 8 ?
O2 P1 Ca2 110.30(3) . 8 ?
Ca2 P1 Ca2 72.38(2) 3 8 ?
Ca2 P1 Ca2 72.13(2) . 8 ?
Ca1 P1 Ca2 129.71(4) 4_665 8 ?
Ca1 P1 Ca2 69.26(2) 7_665 8 ?
Ca1 P1 Ca2 123.63(3) 10_556 8 ?
Ca1 P1 Ca2 69.14(2) . 8 ?
Ca2 P1 Ca2 112.10(2) 2_665 8 ?
P1 O1 Ca1 125.71(10) . 10_556 ?
P1 O1 Ca1 125.71(10) . . ?
Ca1 O1 Ca1 94.79(12) 10_556 . ?
P1 O1 Ca2 94.48(15) . 3 ?
Ca1 O1 Ca2 107.24(11) 10_556 3 ?
Ca1 O1 Ca2 107.24(11) . 3 ?
P1 O2 Ca2 126.0(2) . 2_665 ?
P1 O2 Ca1 101.19(13) . 7_665 ?
Ca2 O2 Ca1 116.54(11) 2_665 7_665 ?
P1 O2 Ca1 101.19(13) . 4_665 ?
Ca2 O2 Ca1 116.54(11) 2_665 4_665 ?
Ca1 O2 Ca1 87.95(12) 7_665 4_665 ?
P1 O3 Ca2 144.10(16) . 8 ?
P1 O3 Ca2 95.86(15) . . ?
Ca2 O3 Ca2 113.92(11) 8 . ?
P1 O3 Ca1 89.88(14) . 7_665 ?
Ca2 O3 Ca1 102.06(13) 8 7_665 ?
Ca2 O3 Ca1 102.44(10) . 7_665 ?
P1 O3 Ca2 71.68(13) . 3 ?
Ca2 O3 Ca2 93.31(10) 8 3 ?
Ca2 O3 Ca2 80.10(11) . 3 ?
Ca1 O3 Ca2 161.57(11) 7_665 3 ?
F1 F1 Ca2 115.5(3) 7_556 . ?
F1 F1 Ca2 115.5(3) 7_556 2 ?
Ca2 F1 Ca2 102.8(3) . 2 ?
F1 F1 Ca2 115.5(3) 7_556 3 ?
Ca2 F1 Ca2 102.8(3) . 3 ?
Ca2 F1 Ca2 102.8(3) 2 3 ?
F1 F1 Ca2 41.68(14) 7_556 8_556 ?
Ca2 F1 Ca2 91.23(12) . 8_556 ?
Ca2 F1 Ca2 157.2(4) 2 8_556 ?
Ca2 F1 Ca2 91.23(12) 3 8_556 ?
F1 F1 Ca2 41.68(14) 7_556 7_556 ?
Ca2 F1 Ca2 157.2(4) . 7_556 ?
Ca2 F1 Ca2 91.23(12) 2 7_556 ?
Ca2 F1 Ca2 91.23(12) 3 7_556 ?
Ca2 F1 Ca2 70.3(2) 8_556 7_556 ?
F1 F1 Ca2 41.68(14) 7_556 9_556 ?
Ca2 F1 Ca2 91.23(12) . 9_556 ?
Ca2 F1 Ca2 91.23(12) 2 9_556 ?
Ca2 F1 Ca2 157.2(4) 3 9_556 ?
Ca2 F1 Ca2 70.3(2) 8_556 9_556 ?
Ca2 F1 Ca2 70.3(2) 7_556 9_556 ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.171




data_Triclinic_Apatite_FAp-II_43.4GPa
_publ_requested_journal          'American Mineralogist'

_publ_contact_author_name        'Melinda J. Rucks and Thomas S. Duffy'
_publ_contact_author_address     
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
_publ_contact_author_email       mrucks@princeton.edu_or_duffy@princeton.edu
_publ_contact_author_phone       
;
609-258-6769
;
loop_
_publ_author_name
_publ_author_address
'Melinda J. Rucks'
;218 Guyot Hall
Princeton University
Princeton, NJ, 08544
;
'Gregory J. Finkelstein' ''
'Dongzhou Zhang' ''
'Przemyslaw K. Dera' ''
'Thomas S. Duffy' ''

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_mineral           fluorapatite
_chemical_formula_moiety         '3(O4 P), F, 5(Ca)'
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_compound_source        'Durango, Mexico'
_chemical_formula_weight         504.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.1055 0.1172
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F 0.0045 0.0035
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0024 0.0021
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.0396 0.0346
'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   8.537(4)
_cell_length_b                   10.536(4)
_cell_length_c                   10.622(4)
_cell_angle_alpha                88.361(5)
_cell_angle_beta                 66.815(16)
_cell_angle_gamma                66.538(5)
_cell_volume                     796.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1036
_cell_measurement_theta_min      3.5202
_cell_measurement_theta_max      19.3022
_exptl_crystal_recrystallization_method none

_exptl_crystal_description       platlet
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      295(2)
_diffrn_ambient_pressure         43400000
_exptl_crystal_density_diffrn    4.207
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    0.998
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5896
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, GSECARS, 13BMC'
_diffrn_measurement_device	 '6-circle kappa goniometer'
_diffrn_measurement_device_type  'Dectris Pilatus3 1M Pixel Array Detector'
_diffrn_reflns_number            20105
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.302
_diffrn_reflns_theta_max         19.496
_diffrn_reflns_theta_full        15.094
_diffrn_measured_fraction_theta_max 0.317
_diffrn_measured_fraction_theta_full 0.371
_diffrn_reflns_Laue_measured_fraction_max 0.317
_diffrn_reflns_Laue_measured_fraction_full 0.371
_diffrn_reflns_point_group_measured_fraction_max 0.317
_diffrn_reflns_point_group_measured_fraction_full 0.371
_reflns_number_total             1922
_reflns_number_gt                1669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;This data collection was done while the crystal 
was subjected to 43.4 GPa pressure, within a 
Boehler-Almax-type diamond anvil cell with a 70 
degree conical opening. Data were collected at 
this pressure in phi-scans, for omega values of 
0 and 180 degrees at each of three chi angles 
(-45, 0, and 45), over an angular range of 67 
degrees on a single rotation axis.
Due to the restriction in sampled reciprical 
space, we were unable to refine atomic positions 
anisotropically, thus only the isotropic refinement 
is shown.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0794P)²+7.8483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1922
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ca1A Ca 0.0133(6) 0.32900(17) 0.6593(3) 0.0070(3) Uiso 1 1 d . . . . .
Ca1B Ca 0.2627(5) 0.41377(16) 0.0775(3) 0.0048(3) Uiso 1 1 d . . . . .
Ca1C Ca 0.4856(6) 0.14367(18) 0.8541(3) 0.0098(3) Uiso 1 1 d . . . . .
Ca1D Ca 0.2262(6) 1.07255(17) 0.4271(3) 0.0072(3) Uiso 1 1 d . . . . .
Ca2A Ca 0.7750(6) 0.24388(17) 0.0058(3) 0.0053(3) Uiso 1 1 d . . . . .
Ca2B Ca 0.9072(5) -0.11681(16) 0.8739(3) 0.0041(2) Uiso 1 1 d . . . . .
Ca2C Ca 0.2397(5) 0.52635(16) 0.7385(3) 0.0045(2) Uiso 1 1 d . . . . .
Ca2D Ca 0.2494(5) -0.02418(16) 0.7617(3) 0.0043(2) Uiso 1 1 d . . . . .
Ca2E Ca 0.3948(5) 0.39608(16) 0.3717(3) 0.0046(2) Uiso 1 1 d . . . . .
Ca2F Ca 0.2796(5) 0.73389(16) 0.5126(3) 0.0047(2) Uiso 1 1 d . . . . .
P1A P 0.0984(7) 0.3135(2) 0.9310(4) 0.0034(3) Uiso 1 1 d . . . . .
P1B P -0.0276(7) 0.6462(2) 0.6168(4) 0.0041(3) Uiso 1 1 d . . . . .
P1C P 0.4178(7) 0.1933(2) 0.5665(4) 0.0042(3) Uiso 1 1 d . . . . .
P1D P -0.0618(7) 1.0796(2) 0.6842(4) 0.0028(3) Uiso 1 1 d . . . . .
P1E P 0.4472(7) 0.5825(2) 0.1769(4) 0.0028(3) Uiso 1 1 d . . . . .
P1F P 0.5186(7) -0.1470(2) 0.8700(4) 0.0041(3) Uiso 1 1 d . . . . .
F1A F 0.025(8) -0.0096(18) 0.983(4) 0.0041(14) Uiso 0.5 1 d . . P . .
F1B F 0.479(7) 0.5097(17) 0.515(3) 0.0028(14) Uiso 0.5 1 d . . P . .
F1C F 1.2364(15) -0.2491(5) 0.7696(8) 0.0100(8) Uiso 1 1 d . . . . .
O1A O -0.041(2) 0.5460(6) 0.7159(11) 0.0087(9) Uiso 1 1 d . . . . .
O1B O 0.552(2) 0.1473(6) 0.6338(10) 0.0080(9) Uiso 1 1 d . . . . .
O1C O 0.283(2) 0.5458(6) 0.2178(11) 0.0087(9) Uiso 1 1 d . . . . .
O1D O -0.047(2) 0.3710(6) 0.8776(10) 0.0071(9) Uiso 1 1 d . . . . .
O1E O 0.530(2) -0.0583(6) 0.7558(11) 0.0095(9) Uiso 1 1 d . . . . .
O1F O -0.215(2) 1.0319(6) 0.7429(11) 0.0101(9) Uiso 1 1 d . . . . .
O2A O 0.676(2) -0.1787(6) 0.9133(11) 0.0093(9) Uiso 1 1 d . . . . .
O2B O 0.300(2) 0.1120(6) 0.5978(11) 0.0093(9) Uiso 1 1 d . . . . .
O2C O -0.192(2) 0.7043(6) 0.5781(11) 0.0092(9) Uiso 1 1 d . . . . .
O2D O 0.425(2) 0.7032(6) 0.0956(10) 0.0080(9) Uiso 1 1 d . . . . .
O2E O 0.251(2) 0.3633(6) 0.8753(10) 0.0072(9) Uiso 1 1 d . . . . .
O2F O -0.089(2) 1.1844(6) 0.5882(10) 0.0085(9) Uiso 1 1 d . . . . .
O3A O 0.342(2) -0.0706(7) 0.9890(12) 0.0131(10) Uiso 1 1 d . . . . .
O3B O 0.539(2) 0.1829(7) 0.4133(11) 0.0120(10) Uiso 1 1 d . . . . .
O3C O 0.459(2) 0.6094(7) 0.3100(11) 0.0137(10) Uiso 1 1 d . . . . .
O3D O 0.1913(19) 0.1556(6) 0.8979(10) 0.0045(8) Uiso 1 1 d . . . . .
O3E O -0.009(2) 0.7645(6) 0.6755(10) 0.0069(9) Uiso 1 1 d . . . . .
O3F O 0.521(2) -0.2807(6) 0.8270(10) 0.0067(9) Uiso 1 1 d . . . . .
O3G O -0.040(2) 1.1401(7) 0.7983(11) 0.0117(10) Uiso 1 1 d . . . . .
O3H O 0.2893(19) 0.3467(6) 0.6102(10) 0.0054(8) Uiso 1 1 d . . . . .
O3I O 0.625(2) 0.4618(6) 0.0921(11) 0.0082(9) Uiso 1 1 d . . . . .
O3J O 0.122(2) 0.9547(6) 0.6071(11) 0.0073(9) Uiso 1 1 d . . . . .
O3K O 0.008(2) 0.3494(7) 1.0868(11) 0.0123(10) Uiso 1 1 d . . . . .
O3L O 0.148(2) 0.5761(6) 0.4869(11) 0.0099(9) Uiso 1 1 d . . . . .
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Ca1A O1C 2.163(15) 2_566 ?
Ca1A O1D 2.185(8) . ?
Ca1A O1A 2.196(5) . ?
Ca1A O3H 2.289(13) . ?
Ca1A O2F 2.302(6) 1_545 ?
Ca1A O2C 2.326(12) 2_566 ?
Ca1A O3L 2.408(6) 2_566 ?
Ca1A O2B 2.453(12) . ?
Ca1A O3G 2.523(8) 1_545 ?
Ca1A P1B 2.896(3) 2_566 ?
Ca1A P1C 2.900(6) . ?
Ca1A P1D 2.925(3) 1_545 ?
Ca1B O1C 2.168(4) . ?
Ca1B O1A 2.174(14) 2_566 ?
Ca1B O1D 2.193(9) 2_566 ?
Ca1B O2E 2.278(5) 1_554 ?
Ca1B O3I 2.322(10) 2_665 ?
Ca1B O2A 2.327(5) 2_656 ?
Ca1B O2D 2.380(15) 2_665 ?
Ca1B O3F 2.397(7) 2_656 ?
Ca1B O3K 2.493(12) 1_554 ?
Ca1B P1E 2.870(6) 2_665 ?
Ca1B P1F 2.872(3) 2_656 ?
Ca1B P1A 2.915(3) 1_554 ?
Ca1C O1F 2.149(16) 1_645 ?
Ca1C O1B 2.182(9) . ?
Ca1C O2D 2.197(6) 2_666 ?
Ca1C O1E 2.221(5) . ?
Ca1C O2A 2.261(12) 2_657 ?
Ca1C O3D 2.319(13) . ?
Ca1C O2E 2.325(9) . ?
Ca1C O3A 2.551(6) 2_657 ?
Ca1C P1A 2.836(6) . ?
Ca1C P1F 2.918(3) 2_657 ?
Ca1C P1F 2.968(2) . ?
Ca1C O3A 3.049(10) . ?
Ca1D O1E 2.171(15) 2_666 ?
Ca1D O1F 2.194(5) 2_576 ?
Ca1D O1B 2.235(10) 2_666 ?
Ca1D O2B 2.238(5) 1_565 ?
Ca1D O2C 2.253(5) 2_576 ?
Ca1D O3J 2.321(10) . ?
Ca1D O2F 2.351(15) . ?
Ca1D O3E 2.552(7) 2_576 ?
Ca1D P1D 2.844(6) . ?
Ca1D P1B 2.900(3) 2_576 ?
Ca1D P1D 3.024(3) 2_576 ?
Ca2A O3G 2.139(13) 1_644 ?
Ca2A O3I 2.146(8) . ?
Ca2A O2D 2.244(7) 2_665 ?
Ca2A O3F 2.325(15) 2_656 ?
Ca2A F1C 2.350(5) 2_756 ?
Ca2A O3A 2.393(9) 2_656 ?
Ca2A F1A 2.41(2) 2_656 ?
Ca2A O1D 2.419(11) 1_654 ?
Ca2A F1A 2.62(3) 1_654 ?
Ca2A P1F 2.902(6) 2_656 ?
Ca2A P1A 2.940(6) 1_654 ?
Ca2A O3D 3.005(14) 1_654 ?
Ca2B O3E 2.185(8) 1_645 ?
Ca2B O2A 2.199(12) . ?
Ca2B O3A 2.218(14) 2_657 ?
Ca2B O1F 2.280(5) 1_645 ?
Ca2B O3D 2.315(9) 2_657 ?
Ca2B O3K 2.338(5) 2_657 ?
Ca2B F1A 2.35(3) 1_655 ?
Ca2B F1C 2.364(12) . ?
Ca2B F1A 2.41(2) 2_657 ?
Ca2B P1D 2.862(3) 1_645 ?
Ca2B P1A 2.889(3) 2_657 ?
Ca2B O3G 2.958(7) 1_645 ?
Ca2C O3K 2.114(15) 2_567 ?
Ca2C O3H 2.161(5) . ?
Ca2C O2E 2.215(6) . ?
Ca2C O3C 2.234(14) 2_666 ?
Ca2C F1C 2.386(4) 1_465 ?
Ca2C F1B 2.40(4) . ?
Ca2C O1A 2.426(11) . ?
Ca2C O3I 2.522(5) 2_666 ?
Ca2C F1B 2.72(4) 2_666 ?
Ca2C O3E 2.835(7) . ?
Ca2C P1B 2.900(3) . ?
Ca2C P1E 2.942(4) 2_666 ?
Ca2D O3B 2.154(13) 2_656 ?
Ca2D O3D 2.184(5) . ?
Ca2D O2B 2.244(8) . ?
Ca2D O1E 2.252(12) . ?
Ca2D O3G 2.262(13) 1_545 ?
Ca2D F1A 2.34(5) . ?
Ca2D O3J 2.354(5) 1_545 ?
Ca2D F1C 2.413(4) 1_455 ?
Ca2D F1A 2.71(5) 2_557 ?
Ca2D O3A 2.795(5) . ?
Ca2D P1F 2.812(3) . ?
Ca2D P1D 2.879(4) 1_545 ?
Ca2E O3L 2.111(13) . ?
Ca2E O3F 2.168(8) 2_656 ?
Ca2E O3B 2.220(6) . ?
Ca2E O2C 2.258(11) 2_566 ?
Ca2E F1B 2.35(2) 2_666 ?
Ca2E F1B 2.437(19) . ?
Ca2E O1C 2.441(5) . ?
Ca2E O3H 2.450(9) . ?
Ca2E O3C 2.529(7) . ?
Ca2E F1C 2.663(12) 2_756 ?
Ca2E P1E 2.842(3) . ?
Ca2E P1C 2.935(2) . ?
Ca2F O3C 2.159(12) . ?
Ca2F O2F 2.176(7) 2_576 ?
Ca2F O3J 2.193(8) . ?
Ca2F O3E 2.285(15) . ?
Ca2F F1B 2.30(2) . ?
Ca2F O1B 2.368(11) 2_666 ?
Ca2F O3B 2.419(8) 2_666 ?
Ca2F O3L 2.422(8) . ?
Ca2F F1B 2.50(3) 2_666 ?
Ca2F F1C 2.608(6) 1_465 ?
Ca2F P1C 2.793(6) 2_666 ?
Ca2F P1B 2.923(6) . ?
P1A O1D 1.471(8) . ?
P1A O2E 1.496(13) . ?
P1A O3K 1.508(11) . ?
P1A O3D 1.511(6) . ?
P1B O1A 1.475(7) . ?
P1B O3E 1.497(5) . ?
P1B O3L 1.497(16) . ?
P1B O2C 1.506(10) . ?
P1C O1B 1.500(7) . ?
P1C O2B 1.503(11) . ?
P1C O3H 1.504(8) . ?
P1C O3B 1.525(13) . ?
P1D O1F 1.489(14) . ?
P1D O2F 1.494(5) . ?
P1D O3G 1.495(5) . ?
P1D O3J 1.507(13) . ?
P1E O3I 1.477(13) . ?
P1E O1C 1.499(13) . ?
P1E O3C 1.500(6) . ?
P1E O2D 1.508(5) . ?
P1F O3A 1.454(17) . ?
P1F O3F 1.485(4) . ?
P1F O2A 1.503(10) . ?
P1F O1E 1.506(7) . ?
F1A F1A 0.41(11) 2_557 ?
F1B F1B 0.36(9) 2_666 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O1C Ca1A O1D 68.6(4) 2_566 . ?
O1C Ca1A O1A 69.1(4) 2_566 . ?
O1D Ca1A O1A 69.1(2) . . ?
O1C Ca1A O3H 137.1(2) 2_566 . ?
O1D Ca1A O3H 86.5(4) . . ?
O1A Ca1A O3H 69.5(4) . . ?
O1C Ca1A O2F 84.2(4) 2_566 1_545 ?
O1D Ca1A O2F 120.8(4) . 1_545 ?
O1A Ca1A O2F 146.1(4) . 1_545 ?
O3H Ca1A O2F 138.5(4) . 1_545 ?
O1C Ca1A O2C 130.6(3) 2_566 2_566 ?
O1D Ca1A O2C 154.8(4) . 2_566 ?
O1A Ca1A O2C 100.4(3) . 2_566 ?
O3H Ca1A O2C 68.3(3) . 2_566 ?
O2F Ca1A O2C 81.0(4) 1_545 2_566 ?
O1C Ca1A O3L 69.1(4) 2_566 2_566 ?
O1D Ca1A O3L 136.1(5) . 2_566 ?
O1A Ca1A O3L 85.41(18) . 2_566 ?
O3H Ca1A O3L 118.0(4) . 2_566 ?
O2F Ca1A O3L 65.19(18) 1_545 2_566 ?
O2C Ca1A O3L 61.8(5) 2_566 2_566 ?
O1C Ca1A O2B 151.7(3) 2_566 . ?
O1D Ca1A O2B 97.3(3) . . ?
O1A Ca1A O2B 130.3(4) . . ?
O3H Ca1A O2B 61.9(3) . . ?
O2F Ca1A O2B 82.7(3) 1_545 . ?
O2C Ca1A O2B 71.6(3) 2_566 . ?
O3L Ca1A O2B 126.0(3) 2_566 . ?
O1C Ca1A O3G 84.9(4) 2_566 1_545 ?
O1D Ca1A O3G 65.6(2) . 1_545 ?
O1A Ca1A O3G 133.5(3) . 1_545 ?
O3H Ca1A O3G 116.8(3) . 1_545 ?
O2F Ca1A O3G 60.28(19) 1_545 1_545 ?
O2C Ca1A O3G 125.4(3) 2_566 1_545 ?
O3L Ca1A O3G 121.2(3) 2_566 1_545 ?
O2B Ca1A O3G 66.9(4) . 1_545 ?
O1C Ca1A P1B 100.22(18) 2_566 2_566 ?
O1D Ca1A P1B 164.4(2) . 2_566 ?
O1A Ca1A P1B 97.11(17) . 2_566 ?
O3H Ca1A P1B 95.6(2) . 2_566 ?
O2F Ca1A P1B 66.6(2) 1_545 2_566 ?
O2C Ca1A P1B 31.2(3) 2_566 2_566 ?
O3L Ca1A P1B 31.1(4) 2_566 2_566 ?
O2B Ca1A P1B 97.3(2) . 2_566 ?
O3G Ca1A P1B 125.85(12) 1_545 2_566 ?
O1C Ca1A P1C 162.58(13) 2_566 . ?
O1D Ca1A P1C 95.0(4) . . ?
O1A Ca1A P1C 100.3(4) . . ?
O3H Ca1A P1C 30.93(18) . . ?
O2F Ca1A P1C 110.2(3) 1_545 . ?
O2C Ca1A P1C 63.6(3) 2_566 . ?
O3L Ca1A P1C 125.2(4) 2_566 . ?
O2B Ca1A P1C 31.2(2) . . ?
O3G Ca1A P1C 93.7(3) 1_545 . ?
P1B Ca1A P1C 94.71(16) 2_566 . ?
O1C Ca1A P1D 88.8(2) 2_566 1_545 ?
O1D Ca1A P1D 95.46(19) . 1_545 ?
O1A Ca1A P1D 156.4(4) . 1_545 ?
O3H Ca1A P1D 129.2(2) . 1_545 ?
O2F Ca1A P1D 30.35(12) 1_545 1_545 ?
O2C Ca1A P1D 100.58(16) 2_566 1_545 ?
O3L Ca1A P1D 94.90(17) 2_566 1_545 ?
O2B Ca1A P1D 67.6(3) . 1_545 ?
O3G Ca1A P1D 30.74(11) 1_545 1_545 ?
P1B Ca1A P1D 95.14(6) 2_566 1_545 ?
P1C Ca1A P1D 98.78(12) . 1_545 ?
O1C Ca1B O1A 69.4(4) . 2_566 ?
O1C Ca1B O1D 68.4(3) . 2_566 ?
O1A Ca1B O1D 69.4(3) 2_566 2_566 ?
O1C Ca1B O2E 152.1(2) . 1_554 ?
O1A Ca1B O2E 125.9(4) 2_566 1_554 ?
O1D Ca1B O2E 94.0(3) 2_566 1_554 ?
O1C Ca1B O3I 86.0(3) . 2_665 ?
O1A Ca1B O3I 139.0(3) 2_566 2_665 ?
O1D Ca1B O3I 71.3(4) 2_566 2_665 ?
O2E Ca1B O3I 67.5(3) 1_554 2_665 ?
O1C Ca1B O2A 124.86(17) . 2_656 ?
O1A Ca1B O2A 85.9(4) 2_566 2_656 ?
O1D Ca1B O2A 146.2(5) 2_566 2_656 ?
O2E Ca1B O2A 81.86(17) 1_554 2_656 ?
O3I Ca1B O2A 134.7(4) 2_665 2_656 ?
O1C Ca1B O2D 104.4(4) . 2_665 ?
O1A Ca1B O2D 154.1(2) 2_566 2_665 ?
O1D Ca1B O2D 133.3(4) 2_566 2_665 ?
O2E Ca1B O2D 71.3(4) 1_554 2_665 ?
O3I Ca1B O2D 62.1(3) 2_665 2_665 ?
O2A Ca1B O2D 77.2(4) 2_656 2_665 ?
O1C Ca1B O3F 68.0(2) . 2_656 ?
O1A Ca1B O3F 87.1(4) 2_566 2_656 ?
O1D Ca1B O3F 135.4(2) 2_566 2_656 ?
O2E Ca1B O3F 129.8(4) 1_554 2_656 ?
O3I Ca1B O3F 114.1(4) 2_665 2_656 ?
O2A Ca1B O3F 62.0(2) 2_656 2_656 ?
O2D Ca1B O3F 67.7(3) 2_665 2_656 ?
O1C Ca1B O3K 133.5(5) . 1_554 ?
O1A Ca1B O3K 66.0(3) 2_566 1_554 ?
O1D Ca1B O3K 84.0(3) 2_566 1_554 ?
O2E Ca1B O3K 61.2(4) 1_554 1_554 ?
O3I Ca1B O3K 120.5(2) 2_665 1_554 ?
O2A Ca1B O3K 64.5(3) 2_656 1_554 ?
O2D Ca1B O3K 121.4(3) 2_665 1_554 ?
O3F Ca1B O3K 121.0(3) 2_656 1_554 ?
O1C Ca1B P1E 99.3(4) . 2_665 ?
O1A Ca1B P1E 167.54(13) 2_566 2_665 ?
O1D Ca1B P1E 102.0(3) 2_566 2_665 ?
O2E Ca1B P1E 62.1(4) 1_554 2_665 ?
O3I Ca1B P1E 30.8(3) 2_665 2_665 ?
O2A Ca1B P1E 105.4(4) 2_656 2_665 ?
O2D Ca1B P1E 31.67(13) 2_665 2_665 ?
O3F Ca1B P1E 93.7(4) 2_656 2_665 ?
O3K Ca1B P1E 123.3(2) 1_554 2_665 ?
O1C Ca1B P1F 98.13(17) . 2_656 ?
O1A Ca1B P1F 90.4(2) 2_566 2_656 ?
O1D Ca1B P1F 158.4(3) 2_566 2_656 ?
O2E Ca1B P1F 104.28(19) 1_554 2_656 ?
O3I Ca1B P1F 126.3(4) 2_665 2_656 ?
O2A Ca1B P1F 31.4(2) 2_656 2_656 ?
O2D Ca1B P1F 65.08(16) 2_665 2_656 ?
O3F Ca1B P1F 31.10(11) 2_656 2_656 ?
O3K Ca1B P1F 94.77(17) 1_554 2_656 ?
P1E Ca1B P1F 96.70(16) 2_665 2_656 ?
O1C Ca1B P1A 159.4(4) . 1_554 ?
O1A Ca1B P1A 97.1(2) 2_566 1_554 ?
O1D Ca1B P1A 92.64(18) 2_566 1_554 ?
O2E Ca1B P1A 30.4(3) 1_554 1_554 ?
O3I Ca1B P1A 95.63(15) 2_665 1_554 ?
O2A Ca1B P1A 67.14(16) 2_656 1_554 ?
O2D Ca1B P1A 94.32(17) 2_665 1_554 ?
O3F Ca1B P1A 128.49(12) 2_656 1_554 ?
O3K Ca1B P1A 31.2(3) 1_554 1_554 ?
P1E Ca1B P1A 92.19(12) 2_665 1_554 ?
P1F Ca1B P1A 97.39(7) 2_656 1_554 ?
O1F Ca1C O1B 72.6(4) 1_645 . ?
O1F Ca1C O2D 80.1(4) 1_645 2_666 ?
O1B Ca1C O2D 102.9(3) . 2_666 ?
O1F Ca1C O1E 74.9(4) 1_645 . ?
O1B Ca1C O1E 70.0(2) . . ?
O2D Ca1C O1E 154.9(5) 2_666 . ?
O1F Ca1C O2A 125.6(3) 1_645 2_657 ?
O1B Ca1C O2A 161.8(5) . 2_657 ?
O2D Ca1C O2A 82.4(4) 2_666 2_657 ?
O1E Ca1C O2A 112.0(3) . 2_657 ?
O1F Ca1C O3D 147.3(2) 1_645 . ?
O1B Ca1C O3D 91.3(4) . . ?
O2D Ca1C O3D 132.0(4) 2_666 . ?
O1E Ca1C O3D 72.9(4) . . ?
O2A Ca1C O3D 72.8(4) 2_657 . ?
O1F Ca1C O2E 138.6(4) 1_645 . ?
O1B Ca1C O2E 82.5(3) . . ?
O2D Ca1C O2E 73.8(3) 2_666 . ?
O1E Ca1C O2E 126.8(3) . . ?
O2A Ca1C O2E 82.3(3) 2_657 . ?
O3D Ca1C O2E 62.9(3) . . ?
O1F Ca1C O3A 66.4(4) 1_645 2_657 ?
O1B Ca1C O3A 138.6(5) . 2_657 ?
O2D Ca1C O3A 65.00(18) 2_666 2_657 ?
O1E Ca1C O3A 103.7(2) . 2_657 ?
O2A Ca1C O3A 59.5(5) 2_657 2_657 ?
O3D Ca1C O3A 127.1(4) . 2_657 ?
O2E Ca1C O3A 125.8(3) . 2_657 ?
O1F Ca1C P1A 164.7(2) 1_645 . ?
O1B Ca1C P1A 92.4(4) . . ?
O2D Ca1C P1A 100.8(3) 2_666 . ?
O1E Ca1C P1A 103.4(4) . . ?
O2A Ca1C P1A 69.4(3) 2_657 . ?
O3D Ca1C P1A 32.14(15) . . ?
O2E Ca1C P1A 31.8(3) . . ?
O3A Ca1C P1A 128.0(4) 2_657 . ?
O1F Ca1C P1F 96.20(19) 1_645 2_657 ?
O1B Ca1C P1F 166.0(4) . 2_657 ?
O2D Ca1C P1F 66.1(2) 2_666 2_657 ?
O1E Ca1C P1F 115.97(16) . 2_657 ?
O2A Ca1C P1F 30.5(3) 2_657 2_657 ?
O3D Ca1C P1F 102.6(3) . 2_657 ?
O2E Ca1C P1F 101.7(2) . 2_657 ?
O3A Ca1C P1F 29.9(4) 2_657 2_657 ?
P1A Ca1C P1F 98.14(16) . 2_657 ?
O1F Ca1C P1F 80.84(19) 1_645 . ?
O1B Ca1C P1F 99.40(14) . . ?
O2D Ca1C P1F 144.60(18) 2_666 . ?
O1E Ca1C P1F 29.51(19) . . ?
O2A Ca1C P1F 84.93(15) 2_657 . ?
O3D Ca1C P1F 73.90(16) . . ?
O2E Ca1C P1F 136.8(3) . . ?
O3A Ca1C P1F 80.09(12) 2_657 . ?
P1A Ca1C P1F 105.39(16) . . ?
P1F Ca1C P1F 86.74(6) 2_657 . ?
O1F Ca1C O3A 106.4(3) 1_645 . ?
O1B Ca1C O3A 117.4(2) . . ?
O2D Ca1C O3A 139.4(2) 2_666 . ?
O1E Ca1C O3A 51.2(4) . . ?
O2A Ca1C O3A 60.9(2) 2_657 . ?
O3D Ca1C O3A 55.5(3) . . ?
O2E Ca1C O3A 114.4(4) . . ?
O3A Ca1C O3A 80.7(3) 2_657 . ?
P1A Ca1C O3A 83.0(3) . . ?
P1F Ca1C O3A 73.33(13) 2_657 . ?
P1F Ca1C O3A 27.9(3) . . ?
O1E Ca1D O1F 75.0(4) 2_666 2_576 ?
O1E Ca1D O1B 69.9(4) 2_666 2_666 ?
O1F Ca1D O1B 70.8(3) 2_576 2_666 ?
O1E Ca1D O2B 101.8(4) 2_666 1_565 ?
O1F Ca1D O2B 162.3(3) 2_576 1_565 ?
O1B Ca1D O2B 91.7(3) 2_666 1_565 ?
O1E Ca1D O2C 76.3(4) 2_666 2_576 ?
O1F Ca1D O2C 118.14(19) 2_576 2_576 ?
O1B Ca1D O2C 141.3(5) 2_666 2_576 ?
O2B Ca1D O2C 77.00(16) 1_565 2_576 ?
O1E Ca1D O3J 143.4(4) 2_666 . ?
O1F Ca1D O3J 101.4(3) 2_576 . ?
O1B Ca1D O3J 74.5(4) 2_666 . ?
O2B Ca1D O3J 70.5(3) 1_565 . ?
O2C Ca1D O3J 132.3(4) 2_576 . ?
O1E Ca1D O2F 153.8(2) 2_666 . ?
O1F Ca1D O2F 104.1(4) 2_576 . ?
O1B Ca1D O2F 135.3(4) 2_666 . ?
O2B Ca1D O2F 86.4(4) 1_565 . ?
O2C Ca1D O2F 81.5(4) 2_576 . ?
O3J Ca1D O2F 62.8(3) . . ?
O1E Ca1D O3E 90.3(4) 2_666 2_576 ?
O1F Ca1D O3E 65.7(2) 2_576 2_576 ?
O1B Ca1D O3E 135.6(2) 2_666 2_576 ?
O2B Ca1D O3E 132.0(3) 1_565 2_576 ?
O2C Ca1D O3E 60.9(2) 2_576 2_576 ?
O3J Ca1D O3E 122.0(4) . 2_576 ?
O2F Ca1D O3E 66.5(3) . 2_576 ?
O1E Ca1D P1D 172.7(2) 2_666 . ?
O1F Ca1D P1D 110.1(4) 2_576 . ?
O1B Ca1D P1D 106.3(3) 2_666 . ?
O2B Ca1D P1D 71.7(4) 1_565 . ?
O2C Ca1D P1D 104.9(4) 2_576 . ?
O3J Ca1D P1D 31.9(3) . . ?
O2F Ca1D P1D 31.66(13) . . ?
O3E Ca1D P1D 96.6(3) 2_576 . ?
O1E Ca1D P1B 87.8(2) 2_666 2_576 ?
O1F Ca1D P1B 94.89(16) 2_576 2_576 ?
O1B Ca1D P1B 155.8(3) 2_666 2_576 ?
O2B Ca1D P1B 102.43(16) 1_565 2_576 ?
O2C Ca1D P1B 30.9(2) 2_576 2_576 ?
O3J Ca1D P1B 128.7(4) . 2_576 ?
O2F Ca1D P1B 66.04(17) . 2_576 ?
O3E Ca1D P1B 31.04(10) 2_576 2_576 ?
P1D Ca1D P1B 96.80(16) . 2_576 ?
O1E Ca1D P1D 102.57(16) 2_666 2_576 ?
O1F Ca1D P1D 27.8(4) 2_576 2_576 ?
O1B Ca1D P1D 77.2(2) 2_666 2_576 ?
O2B Ca1D P1D 147.7(3) 1_565 2_576 ?
O2C Ca1D P1D 129.50(19) 2_576 2_576 ?
O3J Ca1D P1D 77.27(15) . 2_576 ?
O2F Ca1D P1D 80.98(18) . 2_576 ?
O3E Ca1D P1D 68.63(13) 2_576 2_576 ?
P1D Ca1D P1D 82.39(12) . 2_576 ?
P1B Ca1D P1D 99.35(9) 2_576 2_576 ?
O1E Ca1D Ca1A 120.15(15) 2_666 1_565 ?
O1F Ca1D Ca1A 145.0(3) 2_576 1_565 ?
O1B Ca1D Ca1A 142.41(13) 2_666 1_565 ?
O2B Ca1D Ca1A 51.6(3) 1_565 1_565 ?
O2C Ca1D Ca1A 48.3(3) 2_576 1_565 ?
O3J Ca1D Ca1A 84.0(2) . 1_565 ?
O2F Ca1D Ca1A 47.51(15) . 1_565 ?
O3E Ca1D Ca1A 82.0(2) 2_576 1_565 ?
P1D Ca1D Ca1A 58.72(9) . 1_565 ?
P1B Ca1D Ca1A 57.55(8) 2_576 1_565 ?
P1D Ca1D Ca1A 127.92(18) 2_576 1_565 ?
O3G Ca2A O3I 131.5(3) 1_644 . ?
O3G Ca2A O2D 78.4(4) 1_644 2_665 ?
O3I Ca2A O2D 83.9(3) . 2_665 ?
O3G Ca2A O3F 139.4(3) 1_644 2_656 ?
O3I Ca2A O3F 71.6(4) . 2_656 ?
O2D Ca2A O3F 71.2(4) 2_665 2_656 ?
O3G Ca2A F1C 141.0(4) 1_644 2_756 ?
O3I Ca2A F1C 75.8(2) . 2_756 ?
O2D Ca2A F1C 138.6(5) 2_665 2_756 ?
O3F Ca2A F1C 68.3(3) 2_656 2_756 ?
O3G Ca2A O3A 83.4(4) 1_644 2_656 ?
O3I Ca2A O3A 129.6(5) . 2_656 ?
O2D Ca2A O3A 67.2(2) 2_665 2_656 ?
O3F Ca2A O3A 60.5(4) 2_656 2_656 ?
F1C Ca2A O3A 99.0(3) 2_756 2_656 ?
O3G Ca2A F1A 72.0(9) 1_644 2_656 ?
O3I Ca2A F1A 148.9(4) . 2_656 ?
O2D Ca2A F1A 124.7(7) 2_665 2_656 ?
O3F Ca2A F1A 104.1(13) 2_656 2_656 ?
F1C Ca2A F1A 74.2(5) 2_756 2_656 ?
O3A Ca2A F1A 63.9(11) 2_656 2_656 ?
O3G Ca2A O1D 68.2(3) 1_644 1_654 ?
O3I Ca2A O1D 70.1(4) . 1_654 ?
O2D Ca2A O1D 97.9(3) 2_665 1_654 ?
O3F Ca2A O1D 141.1(3) 2_656 1_654 ?
F1C Ca2A O1D 108.2(2) 2_756 1_654 ?
O3A Ca2A O1D 150.4(3) 2_656 1_654 ?
F1A Ca2A O1D 112.2(14) 2_656 1_654 ?
O3G Ca2A F1A 64.7(7) 1_644 1_654 ?
O3I Ca2A F1A 152.3(5) . 1_654 ?
O2D Ca2A F1A 123.6(5) 2_665 1_654 ?
O3F Ca2A F1A 111.7(12) 2_656 1_654 ?
F1C Ca2A F1A 80.1(5) 2_756 1_654 ?
O3A Ca2A F1A 67.5(11) 2_656 1_654 ?
F1A Ca2A F1A 8(2) 2_656 1_654 ?
O1D Ca2A F1A 105.4(12) 1_654 1_654 ?
O3G Ca2A P1F 111.7(3) 1_644 2_656 ?
O3I Ca2A P1F 101.1(4) . 2_656 ?
O2D Ca2A P1F 66.0(3) 2_665 2_656 ?
O3F Ca2A P1F 30.54(14) 2_656 2_656 ?
F1C Ca2A P1F 82.9(2) 2_756 2_656 ?
O3A Ca2A P1F 29.9(4) 2_656 2_656 ?
F1A Ca2A P1F 83.1(13) 2_656 2_656 ?
O1D Ca2A P1F 162.8(2) 1_654 2_656 ?
F1A Ca2A P1F 89.2(12) 1_654 2_656 ?
O3G Ca2A P1A 74.6(3) 1_644 1_654 ?
O3I Ca2A P1A 81.6(4) . 1_654 ?
O2D Ca2A P1A 127.3(3) 2_665 1_654 ?
O3F Ca2A P1A 145.87(13) 2_656 1_654 ?
F1C Ca2A P1A 85.2(2) 2_756 1_654 ?
O3A Ca2A P1A 148.8(4) 2_656 1_654 ?
F1A Ca2A P1A 88.0(13) 2_656 1_654 ?
O1D Ca2A P1A 29.88(18) 1_654 1_654 ?
F1A Ca2A P1A 83.0(11) 1_654 1_654 ?
P1F Ca2A P1A 166.70(6) 2_656 1_654 ?
O3G Ca2A O3D 58.8(3) 1_644 1_654 ?
O3I Ca2A O3D 110.5(4) . 1_654 ?
O2D Ca2A O3D 133.6(4) 2_665 1_654 ?
O3F Ca2A O3D 154.76(17) 2_656 1_654 ?
F1C Ca2A O3D 87.6(3) 2_756 1_654 ?
O3A Ca2A O3D 119.4(4) 2_656 1_654 ?
F1A Ca2A O3D 60.4(13) 2_656 1_654 ?
O1D Ca2A O3D 52.2(3) 1_654 1_654 ?
F1A Ca2A O3D 54.4(12) 1_654 1_654 ?
P1F Ca2A O3D 143.52(11) 2_656 1_654 ?
P1A Ca2A O3D 29.43(10) 1_654 1_654 ?
O3E Ca2B O2A 76.7(4) 1_645 . ?
O3E Ca2B O3A 135.1(3) 1_645 2_657 ?
O2A Ca2B O3A 77.9(4) . 2_657 ?
O3E Ca2B O1F 71.0(3) 1_645 1_645 ?
O2A Ca2B O1F 84.9(3) . 1_645 ?
O3A Ca2B O1F 70.5(4) 2_657 1_645 ?
O3E Ca2B O3D 135.0(2) 1_645 2_657 ?
O2A Ca2B O3D 74.0(3) . 2_657 ?
O3A Ca2B O3D 69.4(3) 2_657 2_657 ?
O1F Ca2B O3D 137.7(5) 1_645 2_657 ?
O3E Ca2B O3K 75.4(2) 1_645 2_657 ?
O2A Ca2B O3K 69.1(4) . 2_657 ?
O3A Ca2B O3K 127.3(5) 2_657 2_657 ?
O1F Ca2B O3K 141.30(17) 1_645 2_657 ?
O3D Ca2B O3K 62.7(3) 2_657 2_657 ?
O3E Ca2B F1A 140.1(14) 1_645 1_655 ?
O2A Ca2B F1A 142.8(13) . 1_655 ?
O3A Ca2B F1A 75.1(12) 2_657 1_655 ?
O1F Ca2B F1A 109.1(4) 1_645 1_655 ?
O3D Ca2B F1A 72.9(10) 2_657 1_655 ?
O3K Ca2B F1A 108.8(4) 2_657 1_655 ?
O3E Ca2B F1C 70.0(4) 1_645 . ?
O2A Ca2B F1C 130.9(3) . . ?
O3A Ca2B F1C 149.8(3) 2_657 . ?
O1F Ca2B F1C 115.5(4) 1_645 . ?
O3D Ca2B F1C 106.0(3) 2_657 . ?
O3K Ca2B F1C 68.2(4) 2_657 . ?
F1A Ca2B F1C 75.0(12) 1_655 . ?
O3E Ca2B F1A 149.6(14) 1_645 2_657 ?
O2A Ca2B F1A 133.6(14) . 2_657 ?
O3A Ca2B F1A 66.4(12) 2_657 2_657 ?
O1F Ca2B F1A 108.5(4) 1_645 2_657 ?
O3D Ca2B F1A 66.5(10) 2_657 2_657 ?
O3K Ca2B F1A 110.2(4) 2_657 2_657 ?
F1A Ca2B F1A 10(3) 1_655 2_657 ?
F1C Ca2B F1A 84.2(13) . 2_657 ?
O3E Ca2B P1D 76.43(17) 1_645 1_645 ?
O2A Ca2B P1D 115.76(15) . 1_645 ?
O3A Ca2B P1D 82.3(2) 2_657 1_645 ?
O1F Ca2B P1D 31.1(3) 1_645 1_645 ?
O3D Ca2B P1D 147.71(16) 2_657 1_645 ?
O3K Ca2B P1D 149.1(3) 2_657 1_645 ?
F1A Ca2B P1D 85.4(6) 1_655 1_645 ?
F1C Ca2B P1D 90.6(2) . 1_645 ?
F1A Ca2B P1D 88.5(6) 2_657 1_645 ?
O3E Ca2B P1A 105.65(15) 1_645 2_657 ?
O2A Ca2B P1A 69.07(15) . 2_657 ?
O3A Ca2B P1A 98.9(3) 2_657 2_657 ?
O1F Ca2B P1A 153.6(4) 1_645 2_657 ?
O3D Ca2B P1A 31.36(17) 2_657 2_657 ?
O3K Ca2B P1A 31.3(3) 2_657 2_657 ?
F1A Ca2B P1A 90.3(6) 1_655 2_657 ?
F1C Ca2B P1A 86.13(17) . 2_657 ?
F1A Ca2B P1A 87.7(6) 2_657 2_657 ?
P1D Ca2B P1A 175.16(14) 1_645 2_657 ?
O3E Ca2B O3G 104.0(3) 1_645 1_645 ?
O2A Ca2B O3G 133.7(3) . 1_645 ?
O3A Ca2B O3G 69.7(4) 2_657 1_645 ?
O1F Ca2B O3G 53.8(2) 1_645 1_645 ?
O3D Ca2B O3G 120.9(2) 2_657 1_645 ?
O3K Ca2B O3G 156.9(5) 2_657 1_645 ?
F1A Ca2B O3G 56.7(5) 1_655 1_645 ?
F1C Ca2B O3G 89.7(3) . 1_645 ?
F1A Ca2B O3G 58.9(6) 2_657 1_645 ?
P1D Ca2B O3G 29.70(11) 1_645 1_645 ?
P1A Ca2B O3G 146.54(10) 2_657 1_645 ?
O3K Ca2C O3H 127.8(5) 2_567 . ?
O3K Ca2C O2E 83.1(4) 2_567 . ?
O3H Ca2C O2E 76.3(2) . . ?
O3K Ca2C O3C 137.9(3) 2_567 2_666 ?
O3H Ca2C O3C 78.8(3) . 2_666 ?
O2E Ca2C O3C 71.7(4) . 2_666 ?
O3K Ca2C F1C 71.4(3) 2_567 1_465 ?
O3H Ca2C F1C 152.1(3) . 1_465 ?
O2E Ca2C F1C 130.05(17) . 1_465 ?
O3C Ca2C F1C 99.7(3) 2_666 1_465 ?
O3K Ca2C F1B 149.4(4) 2_567 . ?
O3H Ca2C F1B 73.2(5) . . ?
O2E Ca2C F1B 126.6(6) . . ?
O3C Ca2C F1B 60.1(7) 2_666 . ?
F1C Ca2C F1B 81.9(4) 1_465 . ?
O3K Ca2C O1A 68.1(3) 2_567 . ?
O3H Ca2C O1A 67.5(4) . . ?
O2E Ca2C O1A 96.9(3) . . ?
O3C Ca2C O1A 146.2(2) 2_666 . ?
F1C Ca2C O1A 111.3(3) 1_465 . ?
F1B Ca2C O1A 110.1(8) . . ?
O3K Ca2C O3I 79.4(4) 2_567 2_666 ?
O3H Ca2C O3I 129.6(2) . 2_666 ?
O2E Ca2C O3I 64.9(2) . 2_666 ?
O3C Ca2C O3I 59.6(4) 2_666 2_666 ?
F1C Ca2C O3I 68.57(14) 1_465 2_666 ?
F1B Ca2C O3I 104.8(8) . 2_666 ?
O1A Ca2C O3I 144.7(4) . 2_666 ?
O3K Ca2C F1B 152.9(4) 2_567 2_666 ?
O3H Ca2C F1B 70.5(5) . 2_666 ?
O2E Ca2C F1B 123.2(5) . 2_666 ?
O3C Ca2C F1B 57.7(6) 2_666 2_666 ?
F1C Ca2C F1B 85.0(4) 1_465 2_666 ?
F1B Ca2C F1B 3.5(7) . 2_666 ?
O1A Ca2C F1B 110.5(7) . 2_666 ?
O3I Ca2C F1B 104.7(7) 2_666 2_666 ?
O3K Ca2C O3E 66.1(3) 2_567 . ?
O3H Ca2C O3E 106.53(19) . . ?
O2E Ca2C O3E 143.3(5) . . ?
O3C Ca2C O3E 145.0(4) 2_666 . ?
F1C Ca2C O3E 59.3(2) 1_465 . ?
F1B Ca2C O3E 87.7(6) . . ?
O1A Ca2C O3E 54.3(2) . . ?
O3I Ca2C O3E 123.88(18) 2_666 . ?
F1B Ca2C O3E 90.7(6) 2_666 . ?
O3K Ca2C P1B 78.3(2) 2_567 . ?
O3H Ca2C P1B 77.4(2) . . ?
O2E Ca2C P1B 127.3(3) . . ?
O3C Ca2C P1B 143.8(3) 2_666 . ?
F1C Ca2C P1B 89.14(14) 1_465 . ?
F1B Ca2C P1B 86.9(7) . . ?
O1A Ca2C P1B 30.52(18) . . ?
O3I Ca2C P1B 152.5(2) 2_666 . ?
F1B Ca2C P1B 88.6(6) 2_666 . ?
O3E Ca2C P1B 30.23(10) . . ?
O3K Ca2C P1E 108.18(19) 2_567 2_666 ?
O3H Ca2C P1E 102.9(3) . 2_666 ?
O2E Ca2C P1E 61.3(3) . 2_666 ?
O3C Ca2C P1E 29.9(2) 2_666 2_666 ?
F1C Ca2C P1E 86.52(17) 1_465 2_666 ?
F1B Ca2C P1E 84.2(7) . 2_666 ?
O1A Ca2C P1E 158.11(17) . 2_666 ?
O3I Ca2C P1E 30.1(3) 2_666 2_666 ?
F1B Ca2C P1E 82.7(6) 2_666 2_666 ?
O3E Ca2C P1E 145.68(16) . 2_666 ?
P1B Ca2C P1E 170.55(18) . 2_666 ?
O3B Ca2D O3D 144.7(5) 2_656 . ?
O3B Ca2D O2B 80.3(3) 2_656 . ?
O3D Ca2D O2B 83.2(2) . . ?
O3B Ca2D O1E 73.1(4) 2_656 . ?
O3D Ca2D O1E 75.0(4) . . ?
O2B Ca2D O1E 86.6(4) . . ?
O3B Ca2D O3G 131.2(3) 2_656 1_545 ?
O3D Ca2D O3G 72.6(3) . 1_545 ?
O2B Ca2D O3G 75.0(4) . 1_545 ?
O1E Ca2D O3G 144.2(2) . 1_545 ?
O3B Ca2D F1A 138.1(4) 2_656 . ?
O3D Ca2D F1A 69.9(6) . . ?
O2B Ca2D F1A 139.2(6) . . ?
O1E Ca2D F1A 113.8(9) . . ?
O3G Ca2D F1A 68.1(8) 1_545 . ?
O3B Ca2D O3J 69.8(4) 2_656 1_545 ?
O3D Ca2D O3J 131.8(3) . 1_545 ?
O2B Ca2D O3J 69.8(3) . 1_545 ?
O1E Ca2D O3J 138.7(5) . 1_545 ?
O3G Ca2D O3J 62.4(3) 1_545 1_545 ?
F1A Ca2D O3J 105.9(9) . 1_545 ?
O3B Ca2D F1C 64.5(4) 2_656 1_455 ?
O3D Ca2D F1C 141.1(3) . 1_455 ?
O2B Ca2D F1C 135.4(2) . 1_455 ?
O1E Ca2D F1C 106.9(3) . 1_455 ?
O3G Ca2D F1C 107.8(3) 1_545 1_455 ?
F1A Ca2D F1C 74.4(5) . 1_455 ?
O3J Ca2D F1C 72.71(15) 1_545 1_455 ?
O3B Ca2D F1A 141.2(4) 2_656 2_557 ?
O3D Ca2D F1A 68.0(6) . 2_557 ?
O2B Ca2D F1A 135.5(6) . 2_557 ?
O1E Ca2D F1A 115.7(8) . 2_557 ?
O3G Ca2D F1A 64.6(7) 1_545 2_557 ?
F1A Ca2D F1A 3.8(11) . 2_557 ?
O3J Ca2D F1A 104.6(8) 1_545 2_557 ?
F1C Ca2D F1A 77.1(4) 1_455 2_557 ?
O3B Ca2D O3A 110.2(3) 2_656 . ?
O3D Ca2D O3A 61.05(17) . . ?
O2B Ca2D O3A 132.1(3) . . ?
O1E Ca2D O3A 55.5(4) . . ?
O3G Ca2D O3A 117.7(4) 1_545 . ?
F1A Ca2D O3A 58.6(9) . . ?
O3J Ca2D O3A 158.1(3) 1_545 . ?
F1C Ca2D O3A 87.37(15) 1_455 . ?
F1A Ca2D O3A 60.9(8) 2_557 . ?
O3B Ca2D P1F 81.8(2) 2_656 . ?
O3D Ca2D P1F 79.2(2) . . ?
O2B Ca2D P1F 118.8(3) . . ?
O1E Ca2D P1F 32.3(2) . . ?
O3G Ca2D P1F 146.9(2) 1_545 . ?
F1A Ca2D P1F 86.4(9) . . ?
O3J Ca2D P1F 148.8(2) 1_545 . ?
F1C Ca2D P1F 83.73(15) 1_455 . ?
F1A Ca2D P1F 89.2(7) 2_557 . ?
O3A Ca2D P1F 30.1(3) . . ?
O3B Ca2D P1D 101.1(2) 2_656 1_545 ?
O3D Ca2D P1D 102.6(3) . 1_545 ?
O2B Ca2D P1D 70.9(3) . 1_545 ?
O1E Ca2D P1D 157.5(2) . 1_545 ?
O3G Ca2D P1D 30.94(15) 1_545 1_545 ?
F1A Ca2D P1D 85.3(9) . 1_545 ?
O3J Ca2D P1D 31.5(3) 1_545 1_545 ?
F1C Ca2D P1D 89.18(18) 1_455 1_545 ?
F1A Ca2D P1D 82.7(7) 2_557 1_545 ?
O3A Ca2D P1D 143.2(4) . 1_545 ?
P1F Ca2D P1D 170.28(16) . 1_545 ?
O3L Ca2E O3F 129.3(3) . 2_656 ?
O3L Ca2E O3B 135.3(5) . . ?
O3F Ca2E O3B 82.0(2) 2_656 . ?
O3L Ca2E O2C 82.8(4) . 2_566 ?
O3F Ca2E O2C 77.2(4) 2_656 2_566 ?
O3B Ca2E O2C 73.6(4) . 2_566 ?
O3L Ca2E F1B 82.1(10) . 2_666 ?
O3F Ca2E F1B 139.2(12) 2_656 2_666 ?
O3B Ca2E F1B 91.6(5) . 2_666 ?
O2C Ca2E F1B 139.3(10) 2_566 2_666 ?
O3L Ca2E F1B 74.7(10) . . ?
O3F Ca2E F1B 147.4(12) 2_656 . ?
O3B Ca2E F1B 94.2(4) . . ?
O2C Ca2E F1B 132.9(11) 2_566 . ?
F1B Ca2E F1B 8(2) 2_666 . ?
O3L Ca2E O1C 69.3(3) . . ?
O3F Ca2E O1C 67.2(2) 2_656 . ?
O3B Ca2E O1C 149.1(3) . . ?
O2C Ca2E O1C 96.1(3) 2_566 . ?
F1B Ca2E O1C 113.2(4) 2_666 . ?
F1B Ca2E O1C 113.0(4) . . ?
O3L Ca2E O3H 74.9(3) . . ?
O3F Ca2E O3H 133.7(2) 2_656 . ?
O3B Ca2E O3H 61.1(4) . . ?
O2C Ca2E O3H 66.6(3) 2_566 . ?
F1B Ca2E O3H 73.0(9) 2_666 . ?
F1B Ca2E O3H 67.8(9) . . ?
O1C Ca2E O3H 141.9(5) . . ?
O3L Ca2E O3C 71.7(5) . . ?
O3F Ca2E O3C 104.0(3) 2_656 . ?
O3B Ca2E O3C 138.4(5) . . ?
O2C Ca2E O3C 147.9(4) 2_566 . ?
F1B Ca2E O3C 56.8(5) 2_666 . ?
F1B Ca2E O3C 58.6(5) . . ?
O1C Ca2E O3C 57.2(2) . . ?
O3H Ca2E O3C 122.1(2) . . ?
O3L Ca2E F1C 155.3(3) . 2_756 ?
O3F Ca2E F1C 64.8(4) 2_656 2_756 ?
O3B Ca2E F1C 59.3(4) . 2_756 ?
O2C Ca2E F1C 121.8(3) 2_566 2_756 ?
F1B Ca2E F1C 77.2(11) 2_666 2_756 ?
F1B Ca2E F1C 85.4(11) . 2_756 ?
O1C Ca2E F1C 106.9(4) . 2_756 ?
O3H Ca2E F1C 111.1(3) . 2_756 ?
O3C Ca2E F1C 85.7(4) . 2_756 ?
O3L Ca2E P1E 82.1(3) . . ?
O3F Ca2E P1E 74.51(18) 2_656 . ?
O3B Ca2E P1E 142.1(4) . . ?
O2C Ca2E P1E 127.40(14) 2_566 . ?
F1B Ca2E P1E 87.4(6) 2_666 . ?
F1B Ca2E P1E 90.1(6) . . ?
O1C Ca2E P1E 31.8(3) . . ?
O3H Ca2E P1E 151.37(15) . . ?
O3C Ca2E P1E 31.76(14) . . ?
F1C Ca2E P1E 83.66(18) 2_756 . ?
O3L Ca2E P1C 104.7(3) . . ?
O3F Ca2E P1C 106.95(14) 2_656 . ?
O3B Ca2E P1C 30.6(4) . . ?
O2C Ca2E P1C 63.59(15) 2_566 . ?
F1B Ca2E P1C 84.3(5) 2_666 . ?
F1B Ca2E P1C 82.8(5) . . ?
O1C Ca2E P1C 159.6(3) . . ?
O3H Ca2E P1C 30.8(2) . . ?
O3C Ca2E P1C 141.03(12) . . ?
F1C Ca2E P1C 86.55(16) 2_756 . ?
P1E Ca2E P1C 168.32(18) . . ?
O3C Ca2F O2F 80.5(4) . 2_576 ?
O3C Ca2F O3J 139.2(3) . . ?
O2F Ca2F O3J 77.6(2) 2_576 . ?
O3C Ca2F O3E 133.4(3) . . ?
O2F Ca2F O3E 74.3(4) 2_576 . ?
O3J Ca2F O3E 71.7(4) . . ?
O3C Ca2F F1B 65.9(7) . . ?
O2F Ca2F F1B 132.5(5) 2_576 . ?
O3J Ca2F F1B 148.7(4) . . ?
O3E Ca2F F1B 105.0(12) . . ?
O3C Ca2F O1B 70.0(3) . 2_666 ?
O2F Ca2F O1B 85.5(4) 2_576 2_666 ?
O3J Ca2F O1B 74.3(4) . 2_666 ?
O3E Ca2F O1B 143.3(3) . 2_666 ?
F1B Ca2F O1B 111.2(12) . 2_666 ?
O3C Ca2F O3B 108.6(5) . 2_666 ?
O2F Ca2F O3B 136.25(19) 2_576 2_666 ?
O3J Ca2F O3B 68.0(4) . 2_666 ?
O3E Ca2F O3B 116.8(4) . 2_666 ?
F1B Ca2F O3B 87.7(8) . 2_666 ?
O1B Ca2F O3B 60.2(3) 2_666 2_666 ?
O3C Ca2F O3L 73.1(4) . . ?
O2F Ca2F O3L 66.8(2) 2_576 . ?
O3J Ca2F O3L 126.4(5) . . ?
O3E Ca2F O3L 61.1(4) . . ?
F1B Ca2F O3L 71.7(10) . . ?
O1B Ca2F O3L 136.9(3) 2_666 . ?
O3B Ca2F O3L 156.86(17) 2_666 . ?
O3C Ca2F F1B 59.2(6) . 2_666 ?
O2F Ca2F F1B 129.7(4) 2_576 2_666 ?
O3J Ca2F F1B 152.7(4) . 2_666 ?
O3E Ca2F F1B 111.2(11) . 2_666 ?
F1B Ca2F F1B 7.1(18) . 2_666 ?
O1B Ca2F F1B 105.3(11) 2_666 2_666 ?
O3B Ca2F F1B 87.8(7) 2_666 2_666 ?
O3L Ca2F F1B 73.1(9) . 2_666 ?
O3C Ca2F F1C 143.5(3) . 1_465 ?
O2F Ca2F F1C 134.0(4) 2_576 1_465 ?
O3J Ca2F F1C 71.5(2) . 1_465 ?
O3E Ca2F F1C 64.1(3) . 1_465 ?
F1B Ca2F F1C 79.1(6) . 1_465 ?
O1B Ca2F F1C 116.7(2) 2_666 1_465 ?
O3B Ca2F F1C 58.1(3) 2_666 1_465 ?
O3L Ca2F F1C 106.2(3) . 1_465 ?
F1B Ca2F F1C 85.2(5) 2_666 1_465 ?
O3C Ca2F P1C 78.8(3) . 2_666 ?
O2F Ca2F P1C 118.0(3) 2_576 2_666 ?
O3J Ca2F P1C 81.7(4) . 2_666 ?
O3E Ca2F P1C 147.71(14) . 2_666 ?
F1B Ca2F P1C 88.4(11) . 2_666 ?
O1B Ca2F P1C 32.48(18) 2_666 2_666 ?
O3B Ca2F P1C 33.1(3) 2_666 2_666 ?
O3L Ca2F P1C 150.4(4) . 2_666 ?
F1B Ca2F P1C 84.6(10) 2_666 2_666 ?
F1C Ca2F P1C 90.6(2) 1_465 2_666 ?
O3C Ca2F P1B 103.6(3) . . ?
O2F Ca2F P1B 67.5(3) 2_576 . ?
O3J Ca2F P1B 99.2(4) . . ?
O3E Ca2F P1B 30.38(13) . . ?
F1B Ca2F P1B 88.1(12) . . ?
O1B Ca2F P1B 152.97(19) 2_666 . ?
O3B Ca2F P1B 142.5(3) 2_666 . ?
O3L Ca2F P1B 30.8(4) . . ?
F1B Ca2F P1B 92.4(10) 2_666 . ?
F1C Ca2F P1B 84.5(2) 1_465 . ?
P1C Ca2F P1B 174.51(6) 2_666 . ?
O1D P1A O2E 114.9(5) . . ?
O1D P1A O3K 109.3(7) . . ?
O2E P1A O3K 108.3(5) . . ?
O1D P1A O3D 110.1(3) . . ?
O2E P1A O3D 107.3(7) . . ?
O3K P1A O3D 106.6(4) . . ?
O1D P1A Ca1C 143.8(5) . . ?
O2E P1A Ca1C 54.9(3) . . ?
O3K P1A Ca1C 106.7(5) . . ?
O3D P1A Ca1C 54.7(5) . . ?
O1D P1A Ca2B 122.6(4) . 2_657 ?
O2E P1A Ca2B 122.5(2) . 2_657 ?
O3K P1A Ca2B 53.8(2) . 2_657 ?
O3D P1A Ca2B 52.9(4) . 2_657 ?
Ca1C P1A Ca2B 77.17(11) . 2_657 ?
O1D P1A Ca1B 138.9(2) . 1_556 ?
O2E P1A Ca1B 50.5(3) . 1_556 ?
O3K P1A Ca1B 58.8(4) . 1_556 ?
O3D P1A Ca1B 111.0(3) . 1_556 ?
Ca1C P1A Ca1B 66.20(11) . 1_556 ?
Ca2B P1A Ca1B 84.02(6) 2_657 1_556 ?
O1D P1A Ca2A 55.0(4) . 1_456 ?
O2E P1A Ca2A 169.86(19) . 1_456 ?
O3K P1A Ca2A 78.0(5) . 1_456 ?
O3D P1A Ca2A 77.7(5) . 1_456 ?
Ca1C P1A Ca2A 131.84(8) . 1_456 ?
Ca2B P1A Ca2A 67.62(10) 2_657 1_456 ?
Ca1B P1A Ca2A 136.74(17) 1_556 1_456 ?
O1D P1A Ca1A 34.7(5) . . ?
O2E P1A Ca1A 96.8(2) . . ?
O3K P1A Ca1A 143.8(5) . . ?
O3D P1A Ca1A 89.60(17) . . ?
Ca1C P1A Ca1A 109.03(15) . . ?
Ca2B P1A Ca1A 130.43(8) 2_657 . ?
Ca1B P1A Ca1A 144.64(13) 1_556 . ?
Ca2A P1A Ca1A 74.10(9) 1_456 . ?
O1D P1A Ca2C 79.6(4) . . ?
O2E P1A Ca2C 35.4(2) . . ?
O3K P1A Ca2C 120.4(2) . . ?
O3D P1A Ca2C 125.8(5) . . ?
Ca1C P1A Ca2C 85.40(15) . . ?
Ca2B P1A Ca2C 157.61(14) 2_657 . ?
Ca1B P1A Ca2C 76.06(9) 1_556 . ?
Ca2A P1A Ca2C 134.60(9) 1_456 . ?
Ca1A P1A Ca2C 68.59(7) . . ?
O1D P1A Ca1B 31.6(3) . 2_566 ?
O2E P1A Ca1B 101.5(3) . 2_566 ?
O3K P1A Ca1B 88.5(4) . 2_566 ?
O3D P1A Ca1B 140.8(3) . 2_566 ?
Ca1C P1A Ca1B 154.66(15) . 2_566 ?
Ca2B P1A Ca1B 127.7(2) 2_657 2_566 ?
Ca1B P1A Ca1B 107.73(9) 1_556 2_566 ?
Ca2A P1A Ca1B 70.31(11) 1_456 2_566 ?
Ca1A P1A Ca1B 60.64(8) . 2_566 ?
Ca2C P1A Ca1B 69.33(9) . 2_566 ?
O1D P1A Ca2C 89.5(5) . 2_567 ?
O2E P1A Ca2C 114.9(3) . 2_567 ?
O3K P1A Ca2C 20.3(4) . 2_567 ?
O3D P1A Ca2C 119.5(5) . 2_567 ?
Ca1C P1A Ca2C 126.73(7) . 2_567 ?
Ca2B P1A Ca2C 68.06(11) 2_657 2_567 ?
Ca1B P1A Ca2C 71.05(11) 1_556 2_567 ?
Ca2A P1A Ca2C 68.34(12) 1_456 2_567 ?
Ca1A P1A Ca2C 124.21(15) . 2_567 ?
Ca2C P1A Ca2C 113.66(9) . 2_567 ?
Ca1B P1A Ca2C 68.54(10) 2_566 2_567 ?
O1A P1B O3E 109.6(3) . . ?
O1A P1B O3L 109.4(6) . . ?
O3E P1B O3L 106.3(7) . . ?
O1A P1B O2C 113.7(7) . . ?
O3E P1B O2C 109.3(4) . . ?
O3L P1B O2C 108.2(5) . . ?
O1A P1B Ca1A 137.84(19) . 2_566 ?
O3E P1B Ca1A 112.5(3) . 2_566 ?
O3L P1B Ca1A 56.2(2) . 2_566 ?
O2C P1B Ca1A 53.0(5) . 2_566 ?
O1A P1B Ca2C 56.6(4) . . ?
O3E P1B Ca2C 72.5(3) . . ?
O3L P1B Ca2C 80.9(3) . . ?
O2C P1B Ca2C 169.2(5) . . ?
Ca1A P1B Ca2C 136.8(2) 2_566 . ?
O1A P1B Ca1D 143.3(6) . 2_576 ?
O3E P1B Ca1D 61.5(3) . 2_576 ?
O3L P1B Ca1D 107.2(2) . 2_576 ?
O2C P1B Ca1D 50.1(2) . 2_576 ?
Ca1A P1B Ca1D 64.74(7) 2_566 2_576 ?
Ca2C P1B Ca1D 133.82(8) . 2_576 ?
O1A P1B Ca2F 123.5(5) . . ?
O3E P1B Ca2F 50.5(6) . . ?
O3L P1B Ca2F 55.8(3) . . ?
O2C P1B Ca2F 122.8(4) . . ?
Ca1A P1B Ca2F 83.50(13) 2_566 . ?
Ca2C P1B Ca2F 66.91(11) . . ?
Ca1D P1B Ca2F 80.31(11) 2_576 . ?
O1A P1B Ca1A 34.0(3) . . ?
O3E P1B Ca1A 141.05(18) . . ?
O3L P1B Ca1A 84.4(2) . . ?
O2C P1B Ca1A 102.1(2) . . ?
Ca1A P1B Ca1A 104.61(6) 2_566 . ?
Ca2C P1B Ca1A 72.54(6) . . ?
Ca1D P1B Ca1A 151.74(17) 2_576 . ?
Ca2F P1B Ca1A 126.04(16) . . ?
O1A P1B Ca1B 32.1(5) . 2_566 ?
O3E P1B Ca1B 93.5(5) . 2_566 ?
O3L P1B Ca1B 141.6(2) . 2_566 ?
O2C P1B Ca1B 95.2(5) . 2_566 ?
Ca1A P1B Ca1B 143.48(16) 2_566 2_566 ?
Ca2C P1B Ca1B 74.07(10) . 2_566 ?
Ca1D P1B Ca1B 111.23(18) 2_576 2_566 ?
Ca2F P1B Ca1B 132.80(7) . 2_566 ?
Ca1A P1B Ca1B 60.63(8) . 2_566 ?
O1A P1B Ca2E 78.6(4) . 2_566 ?
O3E P1B Ca2E 132.3(6) . 2_566 ?
O3L P1B Ca2E 115.0(3) . 2_566 ?
O2C P1B Ca2E 36.1(3) . 2_566 ?
Ca1A P1B Ca2E 75.06(10) 2_566 2_566 ?
Ca2C P1B Ca2E 135.13(11) . 2_566 ?
Ca1D P1B Ca2E 83.69(12) 2_576 2_566 ?
Ca2F P1B Ca2E 157.25(7) . 2_566 ?
Ca1A P1B Ca2E 68.09(9) . 2_566 ?
Ca1B P1B Ca2E 68.44(11) 2_566 2_566 ?
O1A P1B Ca2B 89.2(2) . 1_465 ?
O3E P1B Ca2B 23.4(5) . 1_465 ?
O3L P1B Ca2B 125.7(4) . 1_465 ?
O2C P1B Ca2B 109.5(3) . 1_465 ?
Ca1A P1B Ca2B 132.33(6) 2_566 1_465 ?
Ca2C P1B Ca2B 67.73(7) . 1_465 ?
Ca1D P1B Ca2B 71.49(6) 2_576 1_465 ?
Ca2F P1B Ca2B 71.17(9) . 1_465 ?
Ca1A P1B Ca2B 123.00(8) . 1_465 ?
Ca1B P1B Ca2B 70.15(9) 2_566 1_465 ?
Ca2E P1B Ca2B 118.57(17) 2_566 1_465 ?
O1B P1C O2B 112.2(4) . . ?
O1B P1C O3H 111.6(3) . . ?
O2B P1C O3H 108.7(7) . . ?
O1B P1C O3B 105.0(7) . . ?
O2B P1C O3B 115.3(4) . . ?
O3H P1C O3B 103.6(5) . . ?
O1B P1C Ca2F 58.0(4) . 2_666 ?
O2B P1C Ca2F 163.3(5) . 2_666 ?
O3H P1C Ca2F 87.9(5) . 2_666 ?
O3B P1C Ca2F 59.9(3) . 2_666 ?
O1B P1C Ca1A 136.3(5) . . ?
O2B P1C Ca1A 57.8(4) . . ?
O3H P1C Ca1A 51.5(5) . . ?
O3B P1C Ca1A 117.8(4) . . ?
Ca2F P1C Ca1A 138.93(8) 2_666 . ?
O1B P1C Ca2E 126.9(4) . . ?
O2B P1C Ca2E 120.6(2) . . ?
O3H P1C Ca2E 56.5(4) . . ?
O3B P1C Ca2E 47.8(3) . . ?
Ca2F P1C Ca2E 69.50(10) 2_666 . ?
Ca1A P1C Ca2E 80.86(11) . . ?
O1B P1C Ca1D 141.13(18) . 1_545 ?
O2B P1C Ca1D 39.4(2) . 1_545 ?
O3H P1C Ca1D 104.4(3) . 1_545 ?
O3B P1C Ca1D 79.3(3) . 1_545 ?
Ca2F P1C Ca1D 139.15(16) 2_666 1_545 ?
Ca1A P1C Ca1D 61.09(10) . 1_545 ?
Ca2E P1C Ca1D 85.07(6) . 1_545 ?
O1B P1C Ca1D 37.3(3) . 2_666 ?
O2B P1C Ca1D 92.4(4) . 2_666 ?
O3H P1C Ca1D 148.7(2) . 2_666 ?
O3B P1C Ca1D 86.8(4) . 2_666 ?
Ca2F P1C Ca1D 71.76(12) 2_666 2_666 ?
Ca1A P1C Ca1D 146.70(14) . 2_666 ?
Ca2E P1C Ca1D 131.0(2) . 2_666 ?
Ca1D P1C Ca1D 106.47(8) 1_545 2_666 ?
O1B P1C Ca1C 31.4(5) . . ?
O2B P1C Ca1C 93.7(2) . . ?
O3H P1C Ca1C 96.2(2) . . ?
O3B P1C Ca1C 136.3(5) . . ?
Ca2F P1C Ca1C 82.78(10) 2_666 . ?
Ca1A P1C Ca1C 105.09(16) . . ?
Ca2E P1C Ca1C 140.45(7) . . ?
Ca1D P1C Ca1C 132.57(12) 1_545 . ?
Ca1D P1C Ca1C 58.65(8) 2_666 . ?
O1B P1C Ca2D 82.9(4) . . ?
O2B P1C Ca2D 30.33(18) . . ?
O3H P1C Ca2D 115.2(5) . . ?
O3B P1C Ca2D 134.3(2) . . ?
Ca2F P1C Ca2D 140.27(9) 2_666 . ?
Ca1A P1C Ca2D 74.10(13) . . ?
Ca2E P1C Ca2D 150.11(15) . . ?
Ca1D P1C Ca2D 68.73(8) 1_545 . ?
Ca1D P1C Ca2D 72.61(9) 2_666 . ?
Ca1C P1C Ca2D 63.84(7) . . ?
O1B P1C Ca2C 87.8(3) . . ?
O2B P1C Ca2C 121.3(5) . . ?
O3H P1C Ca2C 23.9(2) . . ?
O3B P1C Ca2C 110.8(2) . . ?
Ca2F P1C Ca2C 73.77(9) 2_666 . ?
Ca1A P1C Ca2C 69.66(10) . . ?
Ca2E P1C Ca2C 70.09(7) . . ?
Ca1D P1C Ca2C 127.60(14) 1_545 . ?
Ca1D P1C Ca2C 124.86(7) 2_666 . ?
Ca1C P1C Ca2C 75.52(6) . . ?
Ca2D P1C Ca2C 114.50(14) . . ?
O1F P1D O2F 114.2(6) . . ?
O1F P1D O3G 110.2(7) . . ?
O2F P1D O3G 108.8(3) . . ?
O1F P1D O3J 109.2(5) . . ?
O2F P1D O3J 108.5(7) . . ?
O3G P1D O3J 105.6(6) . . ?
O1F P1D Ca1D 140.9(3) . . ?
O2F P1D Ca1D 55.6(6) . . ?
O3G P1D Ca1D 108.6(6) . . ?
O3J P1D Ca1D 54.6(4) . . ?
O1F P1D Ca2B 52.3(2) . 1_465 ?
O2F P1D Ca2B 166.5(5) . 1_465 ?
O3G P1D Ca2B 78.7(3) . 1_465 ?
O3J P1D Ca2B 79.3(3) . 1_465 ?
Ca1D P1D Ca2B 133.73(16) . 1_465 ?
O1F P1D Ca2D 120.5(2) . 1_565 ?
O2F P1D Ca2D 125.2(5) . 1_565 ?
O3G P1D Ca2D 51.1(5) . 1_565 ?
O3J P1D Ca2D 54.7(2) . 1_565 ?
Ca1D P1D Ca2D 81.29(15) . 1_565 ?
Ca2B P1D Ca2D 68.24(9) 1_465 1_565 ?
O1F P1D Ca1A 143.0(4) . 1_565 ?
O2F P1D Ca1A 51.1(2) . 1_565 ?
O3G P1D Ca1A 59.6(3) . 1_565 ?
O3J P1D Ca1A 107.8(4) . 1_565 ?
Ca1D P1D Ca1A 65.07(11) . 1_565 ?
Ca2B P1D Ca1A 138.21(6) 1_465 1_565 ?
Ca2D P1D Ca1A 82.40(10) 1_565 1_565 ?
O1F P1D Ca1D 43.4(3) . 2_576 ?
O2F P1D Ca1D 90.3(2) . 2_576 ?
O3G P1D Ca1D 153.2(6) . 2_576 ?
O3J P1D Ca1D 84.9(3) . 2_576 ?
Ca1D P1D Ca1D 97.61(12) . 2_576 ?
Ca2B P1D Ca1D 79.22(8) 1_465 2_576 ?
Ca2D P1D Ca1D 131.13(9) 1_565 2_576 ?
Ca1A P1D Ca1D 141.35(6) 1_565 2_576 ?
O1F P1D Ca1C 28.4(4) . 1_465 ?
O2F P1D Ca1C 96.1(6) . 1_465 ?
O3G P1D Ca1C 98.1(7) . 1_465 ?
O3J P1D Ca1C 137.5(4) . 1_465 ?
Ca1D P1D Ca1C 145.87(7) . 1_465 ?
Ca2B P1D Ca1C 71.36(12) 1_465 1_465 ?
Ca2D P1D Ca1C 132.77(13) 1_565 1_465 ?
Ca1A P1D Ca1C 114.58(13) 1_565 1_465 ?
Ca1D P1D Ca1C 60.36(12) 2_576 1_465 ?
O1F P1D Ca2A 86.1(4) . 1_466 ?
O2F P1D Ca2A 110.0(3) . 1_466 ?
O3G P1D Ca2A 27.1(6) . 1_466 ?
O3J P1D Ca2A 127.16(19) . 1_466 ?
Ca1D P1D Ca2A 132.77(11) . 1_466 ?
Ca2B P1D Ca2A 71.34(8) 1_465 1_466 ?
Ca2D P1D Ca2A 73.71(9) 1_565 1_466 ?
Ca1A P1D Ca2A 72.29(8) 1_565 1_466 ?
Ca1D P1D Ca2A 129.00(18) 2_576 1_466 ?
Ca1C P1D Ca2A 71.01(11) 1_465 1_466 ?
O1F P1D Ca2F 88.0(2) . 2_576 ?
O2F P1D Ca2F 26.6(4) . 2_576 ?
O3G P1D Ca2F 125.7(3) . 2_576 ?
O3J P1D Ca2F 116.0(2) . 2_576 ?
Ca1D P1D Ca2F 73.23(10) . 2_576 ?
Ca2B P1D Ca2F 140.12(16) 1_465 2_576 ?
Ca2D P1D Ca2F 151.25(17) 1_565 2_576 ?
Ca1A P1D Ca2F 75.03(6) 1_565 2_576 ?
Ca1D P1D Ca2F 66.73(6) 2_576 2_576 ?
Ca1C P1D Ca2F 73.99(11) 1_465 2_576 ?
Ca2A P1D Ca2F 114.73(11) 1_466 2_576 ?
O3I P1E O1C 111.1(5) . . ?
O3I P1E O3C 106.0(6) . . ?
O1C P1E O3C 105.2(7) . . ?
O3I P1E O2D 108.7(7) . . ?
O1C P1E O2D 111.0(5) . . ?
O3C P1E O2D 114.8(3) . . ?
O3I P1E Ca2E 85.0(3) . . ?
O1C P1E Ca2E 59.2(2) . . ?
O3C P1E Ca2E 62.5(3) . . ?
O2D P1E Ca2E 165.9(6) . . ?
O3I P1E Ca1B 53.6(4) . 2_665 ?
O1C P1E Ca1B 136.5(3) . 2_665 ?
O3C P1E Ca1B 118.1(6) . 2_665 ?
O2D P1E Ca1B 56.0(6) . 2_665 ?
Ca2E P1E Ca1B 138.11(16) . 2_665 ?
O3I P1E Ca2C 59.0(2) . 2_666 ?
O1C P1E Ca2C 128.6(2) . 2_666 ?
O3C P1E Ca2C 47.9(6) . 2_666 ?
O2D P1E Ca2C 120.0(5) . 2_666 ?
Ca2E P1E Ca2C 69.47(9) . 2_666 ?
Ca1B P1E Ca2C 81.97(15) 2_665 2_666 ?
O3I P1E Ca1C 109.0(4) . 2_666 ?
O1C P1E Ca1C 136.9(4) . 2_666 ?
O3C P1E Ca1C 77.6(3) . 2_666 ?
O2D P1E Ca1C 39.4(2) . 2_666 ?
Ca2E P1E Ca1C 140.09(7) . 2_666 ?
Ca1B P1E Ca1C 62.80(10) 2_665 2_666 ?
Ca2C P1E Ca1C 85.79(10) 2_666 2_666 ?
O3I P1E Ca1B 83.2(3) . . ?
O1C P1E Ca1B 34.7(4) . . ?
O3C P1E Ca1B 134.8(5) . . ?
O2D P1E Ca1B 102.9(2) . . ?
Ca2E P1E Ca1B 74.73(8) . . ?
Ca1B P1E Ca1B 103.19(10) 2_665 . ?
Ca2C P1E Ca1B 129.00(7) 2_666 . ?
Ca1C P1E Ca1B 142.16(6) 2_666 . ?
O3I P1E Ca2A 112.6(2) . 2_665 ?
O1C P1E Ca2A 76.1(2) . 2_665 ?
O3C P1E Ca2A 138.0(4) . 2_665 ?
O2D P1E Ca2A 36.8(3) . 2_665 ?
Ca2E P1E Ca2A 135.29(16) . 2_665 ?
Ca1B P1E Ca2A 75.31(10) 2_665 2_665 ?
Ca2C P1E Ca2A 155.03(17) 2_666 2_665 ?
Ca1C P1E Ca2A 74.75(6) 2_666 2_665 ?
Ca1B P1E Ca2A 67.56(6) . 2_665 ?
O3I P1E Ca1A 140.7(4) . 2_566 ?
O1C P1E Ca1A 29.5(4) . 2_566 ?
O3C P1E Ca1A 91.7(6) . 2_566 ?
O2D P1E Ca1A 94.3(6) . 2_566 ?
Ca2E P1E Ca1A 72.31(13) . 2_566 ?
Ca1B P1E Ca1A 143.84(7) 2_665 2_566 ?
Ca2C P1E Ca1A 133.97(13) 2_666 2_566 ?
Ca1C P1E Ca1A 108.93(13) 2_666 2_566 ?
Ca1B P1E Ca1A 60.30(10) . 2_566 ?
Ca2A P1E Ca1A 68.65(11) 2_665 2_566 ?
O3I P1E Ca2F 130.0(2) . . ?
O1C P1E Ca2F 89.6(4) . . ?
O3C P1E Ca2F 24.4(6) . . ?
O2D P1E Ca2F 104.7(3) . . ?
Ca2E P1E Ca2F 66.95(8) . . ?
Ca1B P1E Ca2F 132.70(10) 2_665 . ?
Ca2C P1E Ca2F 72.30(9) 2_666 . ?
Ca1C P1E Ca2F 76.07(8) 2_666 . ?
Ca1B P1E Ca2F 123.92(17) . . ?
Ca2A P1E Ca2F 116.54(12) 2_665 . ?
Ca1A P1E Ca2F 69.77(11) 2_566 . ?
O3A P1F O3F 108.0(7) . . ?
O3A P1F O2A 108.6(6) . . ?
O3F P1F O2A 109.0(4) . . ?
O3A P1F O1E 108.2(6) . . ?
O3F P1F O1E 110.9(3) . . ?
O2A P1F O1E 112.1(6) . . ?
O3A P1F Ca2D 74.3(3) . . ?
O3F P1F Ca2D 84.6(3) . . ?
O2A P1F Ca2D 163.7(3) . . ?
O1E P1F Ca2D 52.9(5) . . ?
O3A P1F Ca1B 112.2(2) . 2_656 ?
O3F P1F Ca1B 56.5(3) . 2_656 ?
O2A P1F Ca1B 53.85(18) . 2_656 ?
O1E P1F Ca1B 139.6(6) . 2_656 ?
Ca2D P1F Ca1B 140.96(8) . 2_656 ?
O3A P1F Ca2A 55.2(3) . 2_656 ?
O3F P1F Ca2A 52.7(6) . 2_656 ?
O2A P1F Ca2A 123.8(4) . 2_656 ?
O1E P1F Ca2A 124.1(5) . 2_656 ?
Ca2D P1F Ca2A 71.50(12) . 2_656 ?
Ca1B P1F Ca2A 81.24(11) 2_656 2_656 ?
O3A P1F Ca1C 60.9(2) . 2_657 ?
O3F P1F Ca1C 109.7(3) . 2_657 ?
O2A P1F Ca1C 49.8(5) . 2_657 ?
O1E P1F Ca1C 139.28(18) . 2_657 ?
Ca2D P1F Ca1C 135.2(2) . 2_657 ?
Ca1B P1F Ca1C 65.71(7) 2_656 2_657 ?
Ca2A P1F Ca1C 83.86(13) 2_656 2_657 ?
O3A P1F Ca1C 79.2(3) . . ?
O3F P1F Ca1C 156.7(2) . . ?
O2A P1F Ca1C 88.7(2) . . ?
O1E P1F Ca1C 46.6(2) . . ?
Ca2D P1F Ca1C 75.92(7) . . ?
Ca1B P1F Ca1C 142.47(15) 2_656 . ?
Ca2A P1F Ca1C 129.2(2) 2_656 . ?
Ca1C P1F Ca1C 93.26(6) 2_657 . ?
O3A P1F Ca1D 136.3(2) . 2_666 ?
O3F P1F Ca1D 103.3(5) . 2_666 ?
O2A P1F Ca1D 88.7(5) . 2_666 ?
O1E P1F Ca1D 30.2(6) . 2_666 ?
Ca2D P1F Ca1D 79.13(11) . 2_666 ?
Ca1B P1F Ca1D 110.33(18) 2_656 2_666 ?
Ca2A P1F Ca1D 142.94(7) 2_656 2_666 ?
Ca1C P1F Ca1D 133.18(15) 2_657 2_666 ?
Ca1C P1F Ca1D 60.90(10) . 2_666 ?
O3A P1F Ca2E 126.5(4) . 2_656 ?
O3F P1F Ca2E 27.6(4) . 2_656 ?
O2A P1F Ca2E 113.9(4) . 2_656 ?
O1E P1F Ca2E 84.6(2) . 2_656 ?
Ca2D P1F Ca2E 73.95(7) . 2_656 ?
Ca1B P1F Ca2E 72.05(7) 2_656 2_656 ?
Ca2A P1F Ca2E 74.28(9) 2_656 2_656 ?
Ca1C P1F Ca2E 134.76(6) 2_657 2_656 ?
Ca1C P1F Ca2E 131.20(10) . 2_656 ?
Ca1D P1F Ca2E 76.28(10) 2_666 2_656 ?
O3A P1F Ca2B 115.8(3) . . ?
O3F P1F Ca2B 123.8(5) . . ?
O2A P1F Ca2B 24.8(3) . . ?
O1E P1F Ca2B 87.5(4) . . ?
Ca2D P1F Ca2B 139.20(11) . . ?
Ca1B P1F Ca2B 74.84(11) 2_656 . ?
Ca2A P1F Ca2B 148.13(7) 2_656 . ?
Ca1C P1F Ca2B 67.30(10) 2_657 . ?
Ca1C P1F Ca2B 68.25(10) . . ?
Ca1D P1F Ca2B 66.91(11) 2_666 . ?
Ca2E P1F Ca2B 116.53(16) 2_656 . ?
F1A F1A Ca2D 154(5) 2_557 . ?
F1A F1A Ca2B 94(10) 2_557 1_455 ?
Ca2D F1A Ca2B 86.7(7) . 1_455 ?
F1A F1A Ca2A 116(5) 2_557 2_656 ?
Ca2D F1A Ca2A 89.4(16) . 2_656 ?
Ca2B F1A Ca2A 85.9(5) 1_455 2_656 ?
F1A F1A Ca2B 76(8) 2_557 2_657 ?
Ca2D F1A Ca2B 102.0(19) . 2_657 ?
Ca2B F1A Ca2B 170(3) 1_455 2_657 ?
Ca2A F1A Ca2B 98.3(11) 2_656 2_657 ?
F1A F1A Ca2A 56(4) 2_557 1_456 ?
Ca2D F1A Ca2A 98.6(7) . 1_456 ?
Ca2B F1A Ca2A 94.4(13) 1_455 1_456 ?
Ca2A F1A Ca2A 172(2) 2_656 1_456 ?
Ca2B F1A Ca2A 80.2(5) 2_657 1_456 ?
F1A F1A Ca2D 22(4) 2_557 2_557 ?
Ca2D F1A Ca2D 176.2(11) . 2_557 ?
Ca2B F1A Ca2D 93.4(18) 1_455 2_557 ?
Ca2A F1A Ca2D 94.3(9) 2_656 2_557 ?
Ca2B F1A Ca2D 77.6(8) 2_657 2_557 ?
Ca2A F1A Ca2D 77.6(13) 1_456 2_557 ?
F1B F1B Ca2F 120(5) 2_666 . ?
F1B F1B Ca2E 100(10) 2_666 2_666 ?
Ca2F F1B Ca2E 89.2(5) . 2_666 ?
F1B F1B Ca2C 153(6) 2_666 . ?
Ca2F F1B Ca2C 86.1(14) . . ?
Ca2E F1B Ca2C 88.0(7) 2_666 . ?
F1B F1B Ca2E 72(9) 2_666 . ?
Ca2F F1B Ca2E 95.0(10) . . ?
Ca2E F1B Ca2E 172(2) 2_666 . ?
Ca2C F1B Ca2E 99.5(16) . . ?
F1B F1B Ca2F 53(4) 2_666 2_666 ?
Ca2F F1B Ca2F 172.9(18) . 2_666 ?
Ca2E F1B Ca2F 92.2(12) 2_666 2_666 ?
Ca2C F1B Ca2F 101.0(8) . 2_666 ?
Ca2E F1B Ca2F 82.8(5) . 2_666 ?
F1B F1B Ca2C 24(6) 2_666 2_666 ?
Ca2F F1B Ca2C 97.3(9) . 2_666 ?
Ca2E F1B Ca2C 93.1(16) 2_666 2_666 ?
Ca2C F1B Ca2C 176.5(7) . 2_666 ?
Ca2E F1B Ca2C 79.2(7) . 2_666 ?
Ca2F F1B Ca2C 75.7(12) 2_666 2_666 ?
Ca2A F1C Ca2B 87.0(4) 2_756 . ?
Ca2A F1C Ca2C 99.75(19) 2_756 1_645 ?
Ca2B F1C Ca2C 98.0(3) . 1_645 ?
Ca2A F1C Ca2D 89.02(13) 2_756 1_655 ?
Ca2B F1C Ca2D 84.8(2) . 1_655 ?
Ca2C F1C Ca2D 170.9(3) 1_645 1_655 ?
Ca2A F1C Ca2F 175.2(5) 2_756 1_645 ?
Ca2B F1C Ca2F 97.8(2) . 1_645 ?
Ca2C F1C Ca2F 79.86(13) 1_645 1_645 ?
Ca2D F1C Ca2F 91.20(19) 1_655 1_645 ?
Ca2A F1C Ca2E 98.6(3) 2_756 2_756 ?
Ca2B F1C Ca2E 174.4(2) . 2_756 ?
Ca2C F1C Ca2E 81.3(2) 1_645 2_756 ?
Ca2D F1C Ca2E 95.0(3) 1_655 2_756 ?
Ca2F F1C Ca2E 76.6(3) 1_645 2_756 ?
P1B O1A Ca1B 126.7(7) . 2_566 ?
P1B O1A Ca1A 123.9(5) . . ?
Ca1B O1A Ca1A 98.0(4) 2_566 . ?
P1B O1A Ca2C 92.8(6) . . ?
Ca1B O1A Ca2C 108.4(2) 2_566 . ?
Ca1A O1A Ca2C 104.4(4) . . ?
P1C O1B Ca1C 127.6(9) . . ?
P1C O1B Ca1D 118.7(3) . 2_666 ?
Ca1C O1B Ca1D 93.20(19) . 2_666 ?
P1C O1B Ca2F 89.5(3) . 2_666 ?
Ca1C O1B Ca2F 126.2(3) . 2_666 ?
Ca1D O1B Ca2F 100.9(6) 2_666 2_666 ?
P1E O1C Ca1A 130.5(4) . 2_566 ?
P1E O1C Ca1B 122.1(7) . . ?
Ca1A O1C Ca1B 99.2(5) 2_566 . ?
P1E O1C Ca2E 89.0(4) . . ?
Ca1A O1C Ca2E 105.4(5) 2_566 . ?
Ca1B O1C Ca2E 106.43(19) . . ?
P1A O1D Ca1A 122.7(8) . . ?
P1A O1D Ca1B 127.8(3) . 2_566 ?
Ca1A O1D Ca1B 97.76(19) . 2_566 ?
P1A O1D Ca2A 95.1(3) . 1_456 ?
Ca1A O1D Ca2A 107.8(2) . 1_456 ?
Ca1B O1D Ca2A 102.8(6) 2_566 1_456 ?
P1F O1E Ca1D 129.3(7) . 2_666 ?
P1F O1E Ca1C 103.9(4) . . ?
Ca1D O1E Ca1C 93.9(4) 2_666 . ?
P1F O1E Ca2D 94.8(6) . . ?
Ca1D O1E Ca2D 125.7(2) 2_666 . ?
Ca1C O1E Ca2D 105.4(5) . . ?
P1D O1F Ca1C 132.3(4) . 1_465 ?
P1D O1F Ca1D 108.9(7) . 2_576 ?
Ca1C O1F Ca1D 95.3(4) 1_465 2_576 ?
P1D O1F Ca2B 96.6(5) . 1_465 ?
Ca1C O1F Ca2B 110.4(5) 1_465 1_465 ?
Ca1D O1F Ca2B 114.1(2) 2_576 1_465 ?
P1F O2A Ca2B 138.6(4) . . ?
P1F O2A Ca1C 99.7(8) . 2_657 ?
Ca2B O2A Ca1C 106.4(2) . 2_657 ?
P1F O2A Ca1B 94.7(3) . 2_656 ?
Ca2B O2A Ca1B 118.2(5) . 2_656 ?
Ca1C O2A Ca1B 86.4(3) 2_657 2_656 ?
P1C O2B Ca1D 115.4(5) . 1_545 ?
P1C O2B Ca2D 129.9(3) . . ?
Ca1D O2B Ca2D 112.5(3) 1_545 . ?
P1C O2B Ca1A 91.0(3) . . ?
Ca1D O2B Ca1A 82.7(3) 1_545 . ?
Ca2D O2B Ca1A 108.9(6) . . ?
P1B O2C Ca1D 99.0(4) . 2_576 ?
P1B O2C Ca2E 120.8(3) . 2_566 ?
Ca1D O2C Ca2E 133.4(6) 2_576 2_566 ?
P1B O2C Ca1A 95.8(7) . 2_566 ?
Ca1D O2C Ca1A 85.3(3) 2_576 2_566 ?
Ca2E O2C Ca1A 111.3(2) 2_566 2_566 ?
P1E O2D Ca1C 114.7(3) . 2_666 ?
P1E O2D Ca2A 119.5(5) . 2_665 ?
Ca1C O2D Ca2A 122.3(2) 2_666 2_665 ?
P1E O2D Ca1B 92.4(5) . 2_665 ?
Ca1C O2D Ca1B 86.6(5) 2_666 2_665 ?
Ca2A O2D Ca1B 108.8(4) 2_665 2_665 ?
P1A O2E Ca2C 121.6(5) . . ?
P1A O2E Ca1B 99.1(5) . 1_556 ?
Ca2C O2E Ca1B 116.14(19) . 1_556 ?
P1A O2E Ca1C 93.3(2) . . ?
Ca2C O2E Ca1C 131.8(7) . . ?
Ca1B O2E Ca1C 86.1(2) 1_556 . ?
P1D O2F Ca2F 135.5(7) . 2_576 ?
P1D O2F Ca1A 98.5(2) . 1_565 ?
Ca2F O2F Ca1A 119.8(2) 2_576 1_565 ?
P1D O2F Ca1D 92.7(6) . . ?
Ca2F O2F Ca1D 112.1(4) 2_576 . ?
Ca1A O2F Ca1D 83.7(4) 1_565 . ?
P1F O3A Ca2B 156.2(5) . 2_657 ?
P1F O3A Ca2A 94.8(3) . 2_656 ?
Ca2B O3A Ca2A 104.6(6) 2_657 2_656 ?
P1F O3A Ca1C 89.2(5) . 2_657 ?
Ca2B O3A Ca1C 99.2(3) 2_657 2_657 ?
Ca2A O3A Ca1C 103.7(2) 2_656 2_657 ?
P1F O3A Ca2D 75.6(3) . . ?
Ca2B O3A Ca2D 94.3(3) 2_657 . ?
Ca2A O3A Ca2D 79.73(17) 2_656 . ?
Ca1C O3A Ca2D 164.7(7) 2_657 . ?
P1F O3A Ca1C 72.9(5) . . ?
Ca2B O3A Ca1C 83.77(18) 2_657 . ?
Ca2A O3A Ca1C 153.8(3) 2_656 . ?
Ca1C O3A Ca1C 99.3(3) 2_657 . ?
Ca2D O3A Ca1C 74.85(19) . . ?
P1C O3B Ca2D 139.0(3) . 2_656 ?
P1C O3B Ca2E 101.6(6) . . ?
Ca2D O3B Ca2E 117.9(4) 2_656 . ?
P1C O3B Ca2F 87.1(2) . 2_666 ?
Ca2D O3B Ca2F 103.3(6) 2_656 2_666 ?
Ca2E O3B Ca2F 89.42(19) . 2_666 ?
P1E O3C Ca2F 138.9(8) . . ?
P1E O3C Ca2C 102.2(7) . 2_666 ?
Ca2F O3C Ca2C 118.9(2) . 2_666 ?
P1E O3C Ca2E 85.7(3) . . ?
Ca2F O3C Ca2E 96.2(5) . . ?
Ca2C O3C Ca2E 87.4(2) 2_666 . ?
P1A O3D Ca2D 144.7(3) . . ?
P1A O3D Ca2B 95.8(5) . 2_657 ?
Ca2D O3D Ca2B 110.4(2) . 2_657 ?
P1A O3D Ca1C 93.1(4) . . ?
Ca2D O3D Ca1C 104.3(5) . . ?
Ca2B O3D Ca1C 100.8(2) 2_657 . ?
P1A O3D Ca2A 72.9(5) . 1_456 ?
Ca2D O3D Ca2A 91.5(3) . 1_456 ?
Ca2B O3D Ca2A 73.9(4) 2_657 1_456 ?
Ca1C O3D Ca2A 164.1(3) . 1_456 ?
P1B O3E Ca2B 140.9(7) . 1_465 ?
P1B O3E Ca2F 99.1(6) . . ?
Ca2B O3E Ca2F 114.1(4) 1_465 . ?
P1B O3E Ca1D 87.4(3) . 2_576 ?
Ca2B O3E Ca1D 104.6(4) 1_465 2_576 ?
Ca2F O3E Ca1D 101.7(3) . 2_576 ?
P1B O3E Ca2C 77.3(3) . . ?
Ca2B O3E Ca2C 90.21(16) 1_465 . ?
Ca2F O3E Ca2C 76.8(4) . . ?
Ca1D O3E Ca2C 164.1(2) 2_576 . ?
P1F O3F Ca2E 133.9(6) . 2_656 ?
P1F O3F Ca2A 96.7(6) . 2_656 ?
Ca2E O3F Ca2A 115.8(4) 2_656 2_656 ?
P1F O3F Ca1B 92.4(3) . 2_656 ?
Ca2E O3F Ca1B 108.0(4) 2_656 2_656 ?
Ca2A O3F Ca1B 105.5(3) 2_656 2_656 ?
P1F O3F Ca2D 66.5(3) . . ?
Ca2E O3F Ca2D 90.05(15) 2_656 . ?
Ca2A O3F Ca2D 75.4(3) 2_656 . ?
Ca1B O3F Ca2D 158.63(18) 2_656 . ?
P1D O3G Ca2A 134.4(9) . 1_466 ?
P1D O3G Ca2D 98.0(6) . 1_565 ?
Ca2A O3G Ca2D 117.4(2) 1_466 1_565 ?
P1D O3G Ca1A 89.7(3) . 1_565 ?
Ca2A O3G Ca1A 105.7(3) 1_466 1_565 ?
Ca2D O3G Ca1A 105.9(6) 1_565 1_565 ?
P1D O3G Ca2B 71.6(2) . 1_465 ?
Ca2A O3G Ca2B 90.0(4) 1_466 1_465 ?
Ca2D O3G Ca2B 74.86(17) 1_565 1_465 ?
Ca1A O3G Ca2B 161.0(3) 1_565 1_465 ?
P1C O3H Ca2C 139.7(4) . . ?
P1C O3H Ca1A 97.6(4) . . ?
Ca2C O3H Ca1A 110.3(6) . . ?
P1C O3H Ca2E 92.7(5) . . ?
Ca2C O3H Ca2E 106.1(3) . . ?
Ca1A O3H Ca2E 105.9(2) . . ?
P1C O3H Ca2F 63.3(5) . 2_666 ?
Ca2C O3H Ca2F 89.5(3) . 2_666 ?
Ca1A O3H Ca2F 159.8(3) . 2_666 ?
Ca2E O3H Ca2F 70.6(4) . 2_666 ?
P1E O3I Ca2A 150.0(7) . . ?
P1E O3I Ca1B 95.6(2) . 2_665 ?
Ca2A O3I Ca1B 107.6(6) . 2_665 ?
P1E O3I Ca2C 90.9(3) . 2_666 ?
Ca2A O3I Ca2C 101.4(3) . 2_666 ?
Ca1B O3I Ca2C 103.8(4) 2_665 2_666 ?
P1E O3I Ca2E 66.5(5) . . ?
Ca2A O3I Ca2E 91.5(2) . . ?
Ca1B O3I Ca2E 160.8(4) 2_665 . ?
Ca2C O3I Ca2E 71.2(2) 2_666 . ?
P1D O3J Ca2F 150.3(7) . . ?
P1D O3J Ca1D 93.5(2) . . ?
Ca2F O3J Ca1D 103.7(5) . . ?
P1D O3J Ca2D 93.8(3) . 1_565 ?
Ca2F O3J Ca2D 104.2(3) . 1_565 ?
Ca1D O3J Ca2D 105.8(4) . 1_565 ?
P1D O3J Ca2B 70.9(5) . 1_465 ?
Ca2F O3J Ca2B 91.8(2) . 1_465 ?
Ca1D O3J Ca2B 164.1(4) . 1_465 ?
Ca2D O3J Ca2B 73.3(2) 1_565 1_465 ?
P1A O3K Ca2C 145.3(5) . 2_567 ?
P1A O3K Ca2B 94.9(4) . 2_657 ?
Ca2C O3K Ca2B 107.2(5) 2_567 2_657 ?
P1A O3K Ca1B 90.1(7) . 1_556 ?
Ca2C O3K Ca1B 107.9(2) 2_567 1_556 ?
Ca2B O3K Ca1B 107.0(4) 2_657 1_556 ?
P1A O3K Ca2A 72.7(3) . 1_456 ?
Ca2C O3K Ca2A 88.1(5) 2_567 1_456 ?
Ca2B O3K Ca2A 73.42(19) 2_657 1_456 ?
Ca1B O3K Ca2A 162.6(5) 1_556 1_456 ?
P1B O3L Ca2E 149.7(4) . . ?
P1B O3L Ca1A 92.7(5) . 2_566 ?
Ca2E O3L Ca1A 108.3(4) . 2_566 ?
P1B O3L Ca2F 93.4(3) . . ?
Ca2E O3L Ca2F 100.7(6) . . ?
Ca1A O3L Ca2F 106.7(2) 2_566 . ?
P1B O3L Ca2C 70.1(2) . . ?
Ca2E O3L Ca2C 89.4(3) . . ?
Ca1A O3L Ca2C 162.1(6) 2_566 . ?
Ca2F O3L Ca2C 70.85(13) . . ?
 
_refine_diff_density_max    1.890
_refine_diff_density_min   -1.512
_refine_diff_density_rms    0.197






# start Validation Reply Form
_vrf_PLAT029_Apatite_P1
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.820 Why?  
RESPONSE: The experiment was done in a diamond anvil cell, so this 
level of completeness is acceptable.
;
_vrf_PLAT911_Apatite_P1
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         62 Report
RESPONSE: The experiment was done in a diamond anvil cell, with 
rotion along a single axis. This restricts the amound of recprocal
space probed.
;
_vrf_PLAT029_Apatite_P2
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.850 Why?  
RESPONSE: The experiment was done in a diamond anvil cell, so this 
level of completeness is acceptable.
;
_vrf_PLAT911_Apatite_P2
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         51 Report
RESPONSE: The experiment was done in a diamond anvil cell, with 
rotion along a single axis. This restricts the amound of recprocal
space probed.
;
_vrf_PLAT029_Apatite_P3
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.855 Why?  
RESPONSE: The experiment was done in a diamond anvil cell, so this 
level of completeness is acceptable.
;
_vrf_PLAT911_Apatite_P3
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         48 Report
RESPONSE: The experiment was done in a diamond anvil cell, with 
rotion along a single axis. This restricts the amound of recprocal
space probed.
;
_vrf_PLAT029_Apatite_P4
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.854 Why?  
RESPONSE: The experiment was done in a diamond anvil cell, so this 
level of completeness is acceptable.
;
_vrf_PLAT911_Apatite_P4
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         47 Report
RESPONSE: The experiment was done in a diamond anvil cell, with 
rotion along a single axis. This restricts the amound of recprocal
space probed.
;
_vrf_PLAT029_Apatite_P5
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.828 Why?  
RESPONSE: The experiment was done in a diamond anvil cell, so this 
level of completeness is acceptable.
;
_vrf_PLAT911_Apatite_P5
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         55 Report
RESPONSE: The experiment was done in a diamond anvil cell, so this 
level of completeness is acceptable.
;
_vrf_PLAT029_Apatite_P6
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.853 Why?  
RESPONSE: The experiment was done in a diamond anvil cell, so this 
level of completeness is acceptable.
;
_vrf_PLAT911_Apatite_P6
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         46 Report
RESPONSE: The experiment was done in a diamond anvil cell, with 
rotion along a single axis. This restricts the amound of recprocal
space probed.
;
_vrf_PLAT029_Apatite_P7
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.838 Why?  
RESPONSE: The experiment was done in a diamond anvil cell, so this 
level of completeness is acceptable.
;
_vrf_PLAT911_Apatite_P7
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         50 Report
RESPONSE: The experiment was done in a diamond anvil cell, with 
rotion along a single axis. This restricts the amound of recprocal
space probed.
;
_vrf_PLAT029_Apatite_P8
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.848 Why?  
RESPONSE: The experiment was done in a diamond anvil cell, so this 
level of completeness is acceptable.
;
_vrf_PLAT911_Apatite_P8
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         45 Report
RESPONSE: The experiment was done in a diamond anvil cell, with 
rotion along a single axis. This restricts the amound of recprocal
space probed.
;
_vrf_PLAT029_Apatite_P9
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.852 Why?  
RESPONSE: The experiment was done in a diamond anvil cell, so this 
level of completeness is acceptable.
;
_vrf_PLAT911_Apatite_P9
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         43 Report
RESPONSE: The experiment was done in a diamond anvil cell, with 
rotion along a single axis. This restricts the amound of recprocal
space probed.
;
_vrf_PLAT029_Apatite_P10
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.836 Why?  
RESPONSE: The experiment was done in a diamond anvil cell, so this 
level of completeness is acceptable.
;
_vrf_PLAT911_Apatite_P10
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         47 Report
RESPONSE: The experiment was done in a diamond anvil cell, with 
rotion along a single axis. This restricts the amound of recprocal
space probed.
;
_vrf_ATOM007_Ap_triclinic_v2_0m_a
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Due to the restriction of data collection in DAC and the low symmetry 
of the structure, atom site locations were only refined isotropically. 
;
_vrf_PLAT029_Ap_triclinic_v2_0m_a
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.371 Why?  
RESPONSE: The experiment was done in a diamond anvil cell, so this 
level of completeness is acceptable.
;
_vrf_PLAT431_Ap_triclinic_v2_0m_a
;
PROBLEM: Short Inter HL..A Contact  F003     ..O004     .       2.45 Ang.  
RESPONSE: The halogen site in this structure is heavily disordered, and could
not be adequately refined given the restrictions of data collection and the low 
symmetry of the structure.
;
_vrf_PLAT911_Ap_triclinic_v2_0m_a
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1813 Report
RESPONSE: The experiment was done in a diamond anvil cell, with 
rotion along a single axis. This restricts the amound of recprocal
space probed.
;
# end Validation Reply Form



