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 HNF5CL5-8
;
_database_code_amcsd 0020114
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca5 P3 O12 Cl.343 F.766'
_cell_length_a 9.5101
_cell_length_b 9.5101
_cell_length_c 6.83000
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 534.960
_exptl_crystal_density_diffrn      3.179
_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   0.01339
Ca2   0.00352   0.25495   0.25000   1.00000   0.01767
P   0.96900   0.59804   0.25000   1.00000   0.00975
O1   0.15326   0.66591   0.25000   1.00000   0.01538
O2   0.87623   0.41101   0.25000   1.00000   0.01920
O3   0.90700   0.64250   0.06290   0.66000   0.01690
O3*   0.92930   0.67450   0.08230   0.34000   0.01690
Cl   0.00000   0.00000   0.00000   0.08100   0.02500
ClB   0.00000   0.00000   0.08650   0.13100   0.01390
F   0.00000   0.00000   0.25000   0.40600   0.01500
FB   0.00000   0.00000   0.16780   0.18000   0.00600
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 0.01578 0.01578 0.00861 0.00789 0.00000 0.00000
Ca2 0.01366 0.02398 0.01123 0.00630 0.00000 0.00000
P 0.00853 0.01141 0.00918 0.00489 0.00000 0.00000
O1 0.00940 0.02150 0.01490 0.00750 0.00000 0.00000
O2 0.01510 0.01200 0.02720 0.00430 0.00000 0.00000
O3 0.01120 0.02480 0.01350 0.00820 -0.00130 0.00530
O3' 0.01120 0.02480 0.01350 0.00820 -0.00130 0.00530