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 HNF5CL5-9
;
_database_code_amcsd 0020115
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca5 P3 O12 Cl.336 F.764'
_cell_length_a 9.5100
_cell_length_b 9.5100
_cell_length_c 6.8289
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 534.863
_exptl_crystal_density_diffrn      3.177
_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   0.01214
Ca3   0.00350   0.25496   0.25000   1.00000   0.01638
P   0.96902   0.59804   0.25000   1.00000   0.00846
O1   0.15326   0.66587   0.25000   1.00000   0.01408
O2   0.87618   0.41098   0.25000   1.00000   0.01800
O3   0.90800   0.64400   0.06300   0.70000   0.01620
O3*   0.93020   0.67520   0.08490   0.30000   0.01620
Cl   0.00000   0.00000   0.00000   0.07800   0.02000
ClB   0.00000   0.00000   0.08560   0.12900   0.01210
F   0.00000   0.00000   0.25000   0.40200   0.01340
FB   0.00000   0.00000   0.16680   0.18100   0.00490
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 0.01447 0.01447 0.00747 0.00724 0.00000 0.00000
Ca3 0.01232 0.02260 0.01007 0.00562 0.00000 0.00000
P 0.00711 0.01009 0.00806 0.00420 0.00000 0.00000
O1 0.00780 0.02030 0.01380 0.00680 0.00000 0.00000
O2 0.01390 0.01050 0.02640 0.00370 0.00000 0.00000
O3 0.01080 0.02620 0.01130 0.00910 -0.00160 0.00560
O3' 0.01080 0.02620 0.01130 0.00910 -0.00160 0.00560