data_global
_chemical_name_mineral 'Apatite-(CaF)'
loop_
_publ_author_name
'Luo Y'
'Hughes J M'
'Rakovan J'
'Pan Y'
_journal_name_full 'American Mineralogist'
_journal_volume 94 
_journal_year 2009
_journal_page_first 345
_journal_page_last 351
_publ_section_title
;
 Site preference of U and Th in Cl, F, and Sr apatites
 Note: ThFAP
;
_database_code_amcsd 0004844
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca4.961 Th.039 P3 O12 F'
_cell_length_a 9.375
_cell_length_b 9.375
_cell_length_c 6.883
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 523.903
_exptl_crystal_density_diffrn      3.244
_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   0.00107   0.99900   0.01070
Ca2   0.75984   0.00764   0.25000   0.98700   0.00970
Th2   0.75984   0.00764   0.25000   0.01300   0.00970
P   0.60179   0.63095   0.25000   1.00000   0.00700
O1   0.67430   0.51573   0.25000   1.00000   0.01150
O2   0.41194   0.53296   0.25000   1.00000   0.01320
O3   0.65868   0.74320   0.07044   1.00000   0.01540
F   0.00000   0.00000   0.25000   1.00000   0.02200
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 0.01230 0.01230 0.00750 0.00610 0.00000 0.00000
Ca2 0.01150 0.00920 0.00890 0.00540 0.00000 0.00000
Th2 0.01150 0.00920 0.00890 0.00540 0.00000 0.00000
P 0.00740 0.00660 0.00750 0.00380 0.00000 0.00000
O1 0.01440 0.01090 0.01260 0.00900 0.00000 0.00000
O2 0.00750 0.00980 0.02070 0.00320 0.00000 0.00000
O3 0.02460 0.01380 0.01110 0.01210 0.00710 0.00420
F 0.01190 0.01190 0.04220 0.00000 0.00000 0.00600