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 74 
_journal_year 1989
_journal_page_first 870
_journal_page_last 876
_publ_section_title
;
 Structural variations in natural F, OH, and Cl apatites
;
_database_code_amcsd 0001259
_chemical_compound_source 'Durango Mexico'
_chemical_formula_sum 'Ca5 P3 O12 F'
_cell_length_a 9.3973
_cell_length_b 9.3973
_cell_length_c 6.8782
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 526.031
_exptl_crystal_density_diffrn      3.184
_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
Ca1   0.66667   0.33333   0.00100
Ca2  -0.00712   0.24227   0.25000
P   0.36895   0.39850   0.25000
O1   0.48490   0.32730   0.25000
O2   0.46670   0.58750   0.25000
O3   0.25750   0.34210   0.07050
F   0.00000   0.00000   0.25000
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 0.01322 0.01322 0.00791 0.00661 0.00000 0.00000
Ca2 0.00859 0.01211 0.00815 0.00502 0.00000 0.00000
P 0.00698 0.00775 0.00767 0.00419 0.00000 0.00000
O1 0.01241 0.01476 0.01318 0.00889 0.00000 0.00000
O2 0.01275 0.01007 0.02109 0.00470 0.00000 0.00000
O3 0.01443 0.02584 0.01318 0.01275 -0.00454 -0.00737
F 0.00973 0.00973 0.00527 0.00487 0.00000 0.00000