data_global
_chemical_name_mineral 'Fluorapatite'
loop_
_publ_author_name
'Hughes J M'
'Nekvasil H'
'Ustunisik G'
'Lindsley D H'
'Coraor A E'
'Vaughn J'
'Phillips B L'
'McCubbin F M'
'Woerner W R'
_journal_name_full 'American Mineralogist'
_journal_volume 99 
_journal_year 2014
_journal_page_first 369
_journal_page_last 376
_publ_section_title
;
 Solid solution in the fluorapatite-chlorapatite binary system: High-precision crystal
 structure refinements of synthetic F-Cl apatite.
 Note: Sample HNF5CL5
;
_database_code_amcsd 0020113
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca5 P3 O12 Cl.332 F.773'
_cell_length_a 9.5104
_cell_length_b 9.5104
_cell_length_c 6.8311
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 535.080
_exptl_crystal_density_diffrn      3.176
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1   0.66667   0.33333  -0.00218   1.00000   0.01209
Ca2   0.00354   0.25496   0.25000   1.00000   0.01637
P   0.96903   0.59805   0.25000   1.00000   0.00844
O1   0.15329   0.66594   0.25000   1.00000   0.01403
O2   0.87623   0.41095   0.25000   1.00000   0.01790
O3   0.90800   0.64420   0.06300   0.70000   0.01640
O3*   0.93000   0.67450   0.08510   0.30000   0.01640
Cl   0.00000   0.00000   0.00000   0.07800   0.02100
ClB   0.00000   0.00000   0.08590   0.12700   0.01160
F   0.00000   0.00000   0.25000   0.39900   0.01320
FB   0.00000   0.00000   0.16700   0.18700   0.00590
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.01440 0.01440 0.00749 0.00720 0.00000 0.00000
Ca2 0.01227 0.02261 0.01011 0.00562 0.00000 0.00000
P 0.00718 0.01007 0.00797 0.00424 0.00000 0.00000
O1 0.00770 0.02010 0.01410 0.00670 0.00000 0.00000
O2 0.01360 0.01070 0.02620 0.00370 0.00000 0.00000
O3 0.01080 0.02680 0.01120 0.00920 -0.00160 0.00560
O3' 0.01080 0.02680 0.01120 0.00920 -0.00160 0.00560