Yi: Carbonate-fluoride defect in fluorapatite; American Mineralogist Supplementary Material, AM-13-060; MayJune 2013

data_Francolite_GGA
_audit_creation_method         'generated by CrystalMaker 7.1.7'
_cell_length_a                   9.4800(0)
_cell_length_b                   9.4800(0)
_cell_length_c                   6.9000(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma              120.0000(0)

_symmetry_space_group_name_H-M     'P 1'
_symmetry_Int_Tables_number         1
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'

loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C        0.408718992   0.421888498   0.176374523
Ca       0.671201849   0.327205676  -0.004083861
Ca       0.656377486   0.341795866   0.492877725
Ca       0.335518542   0.645002879   0.495718972
Ca       0.330018342   0.671399911   0.995009821
Ca       1.017833205   0.256483523   0.262119867
Ca       0.253511265   0.007338448   0.241964198
Ca       0.751320837   0.996156875   0.748959653
Ca       0.240838396   0.241772119   0.755619681
Ca       0.763530284   0.758545437   0.245195294
Ca       0.004742967   0.753097905   0.741781736
P        0.026820183   0.633372286   0.244602995
P        0.968992591   0.369372138   0.752599533
P        0.397508252   0.028232936   0.737500941
P        0.599275815   0.969649744   0.251650466
P        0.632008063   0.604185491   0.749848212
O        0.480567058   0.341414430   0.224440879
O        0.840240851   0.512528748   0.240169936
O        0.153929771   0.493911527   0.757258963
O        0.326266464   0.841383961   0.730506305
O        0.654851309   0.154016719   0.255643238
O        0.515189334   0.674672685   0.749547828
O        0.471775519   0.575649260   0.221266997
O        0.122492791   0.538576258   0.259197323
O        0.870659625   0.461887443   0.741911292
O        0.587864605   0.121693388   0.742414081
O        0.408338402   0.867678765   0.254819677
O        0.533099244   0.413653073   0.761349559
O        0.275057173   0.353811995   0.075587682
O        0.070643811   0.753119645   0.416876849
O        0.919787990   0.252194337   0.576686176
O        0.335416565   0.077286561   0.920397505
O        0.659453990   0.920874432   0.067513313
F        0.240335009   0.352978599   0.472098458
O        0.736382713   0.651290824   0.561652207
O        0.916006872   0.261607081   0.938909942
O        0.086711552   0.740530600   0.058755844
O        0.665438273   0.916428530   0.426586829
O        0.344216743   0.092601264   0.559672652
O        0.752594101   0.672991175   0.922469236
F        0.010104242   0.010861547   0.240188266
F       -0.000719021  -0.002287895   0.745658213
