  
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_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 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)+(0.0539P)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
# start Validation Reply Form
_vrf_PLAT029_Ap1quarterdegP7_1_V2_0m_a
;
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_Ap1quarterdegP7_1_V2_0m_a
;
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.
;
# 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 -0.00078(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



