data_global
_chemical_name_mineral 'Apatite-(CaF)'
loop_
_publ_author_name
'Rakovan J F'
'Hughes J M'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 38 
_journal_year 2000
_journal_page_first 839
_journal_page_last 845
_publ_section_title
;
 Strontium in the apatite structure: Strontian fluorapatite and belovite-(Ce)
;
_database_code_amcsd 0005689
_chemical_formula_sum '(Ca4.417 Sr.583) P3 O12 F'
_cell_length_a 9.416
_cell_length_b 9.416
_cell_length_c 6.924
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 531.644
_exptl_crystal_density_diffrn      3.323
_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
Ca(1)   0.66667   0.33333   0.00040   0.97410   0.01066
Sr(1)   0.66667   0.33333   0.00040   0.02590   0.01066
Ca(2)   0.24967   0.01007   0.25000   0.82290   0.01155
Sr(2)   0.24967   0.01007   0.25000   0.17710   0.01155
P   0.02937   0.63066   0.25000   1.00000   0.00836
O(1)   0.48490   0.32780   0.25000   1.00000   0.01469
O(2)   0.41290   0.87940   0.25000   1.00000   0.01646
O(3)   0.08360   0.74220   0.07210   1.00000   0.01900
F   0.00000   0.00000   0.25000   1.00000   0.03394
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
Ca(1) 0.01149 0.01149 0.00899 0.00574 0.00000 0.00000
Sr(1) 0.01149 0.01149 0.00899 0.00574 0.00000 0.00000
Ca(2) 0.01044 0.01115 0.01088 0.00379 0.00000 0.00000
Sr(2) 0.01044 0.01115 0.01088 0.00379 0.00000 0.00000
P 0.00701 0.00775 0.00996 0.00305 0.00000 0.00000
O(1) 0.01482 0.01785 0.01652 0.01196 0.00000 0.00000
O(2) 0.00910 0.01246 0.02696 0.00472 0.00000 0.00000
O(3) 0.01785 0.01449 0.01482 0.00135 -0.00272 0.00543
F 0.02122 0.02122 0.06072 0.01061 0.00000 0.00000