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


