data_global
_chemical_name_mineral 'Apatite-(CaF)'
loop_
_publ_author_name
'Hughes J M'
'Cameron M'
'Crowley K D'
_journal_name_full 'American Mineralogist'
_journal_volume 75 
_journal_year 1990
_journal_page_first 295
_journal_page_last 304
_publ_section_title
;
 Crystal structures of natural ternary apatites: Solid solution in the
 Ca5(PO4)3X (X = F,OH,Cl) system
;
_database_code_amcsd 0001292
_chemical_formula_sum 'Ca5 P3 O12.28 F.39 Cl.33 H.28'
_cell_length_a 9.4615
_cell_length_b 9.4615
_cell_length_c 6.8491
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 530.987
_exptl_crystal_density_diffrn      3.185
_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
Ca1   0.66667   0.33333   0.00180   1.00000
Ca2A  -0.00699   0.23861   0.25000   0.89000
Ca2B  -0.00180   0.27090   0.25000   0.11000
P   0.36968   0.40053   0.25000   1.00000
O1   0.48620   0.33150   0.25000   1.00000
O2   0.46510   0.58840   0.25000   1.00000
O3   0.25970   0.34500   0.06990   1.00000
F   0.00000   0.00000   0.25000   0.39000
O-H   0.00000   0.00000   0.20000   0.14000
ClB   0.00000   0.00000   0.36800   0.08200
ClA   0.00000   0.00000   0.44000   0.08300
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 0.01418 0.01418 0.00879 0.00709 0.00000 0.00000
Ca2A 0.00922 0.00449 0.00998 0.00306 0.00000 0.00000
Ca2B 0.01088 0.00068 0.00879 0.00102 0.00000 0.00000
P 0.00878 0.00922 0.00903 0.00544 0.00000 0.00000
O1 0.01463 0.01871 0.01355 0.01241 0.00000 0.00000
O2 0.01769 0.01020 0.02614 0.00731 0.00000 0.00000
O3 0.01769 0.03605 0.01616 0.01803 -0.00739 -0.01151
F 0.00986 0.00986 0.05228 0.00493 0.00000 0.00000
O-H 0.01020 0.01020 0.02852 0.00510 0.00000 0.00000
ClB 0.01905 0.01905 0.06417 0.00952 0.00000 0.00000
ClA 0.01905 0.01905 0.06417 0.00952 0.00000 0.00000