 
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_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 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)+(0.0693P)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
# start Validation Reply Form
_vrf_PLAT029_Ap1quarterdegP9_1_0m_a
;
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_Ap1quarterdegP9_1_0m_a
;
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.
;
# end Validation Reply Form
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



