data_global
_chemical_name_mineral 'Apatite-(CaCl)'
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: ThClAP
;
_database_code_amcsd 0004845
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Ca4.891 Th.109) P3 O12 Cl2'
_cell_length_a 9.6330
_cell_length_b 9.6330
_cell_length_c 6.7834
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 545.131
_exptl_crystal_density_diffrn      3.516
_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  -0.00277   0.97700   0.01400
Th1   0.66667   0.33333  -0.00277   0.02300   0.01400
Ca2   0.99953   0.25834   0.25000   0.97900   0.01530
Th2   0.99953   0.25834   0.25000   0.02100   0.01530
P   0.40536   0.37319   0.25000   1.00000   0.00890
O1   0.34060   0.49060   0.25000   1.00000   0.01720
O2   0.59130   0.46420   0.25000   1.00000   0.01790
O3   0.35230   0.26510   0.06710   1.00000   0.02560
Cl   0.00000   0.00000  -0.55940   1.00000   0.06890
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 0.01640 0.01640 0.00930 0.00820 0.00000 0.00000
Th1 0.01640 0.01640 0.00930 0.00820 0.00000 0.00000
Ca2 0.01730 0.01750 0.01040 0.00820 0.00000 0.00000
Th2 0.01730 0.01750 0.01040 0.00820 0.00000 0.00000
P 0.01020 0.00860 0.00880 0.00550 0.00000 0.00000
O1 0.02610 0.01790 0.01510 0.01670 0.00000 0.00000
O2 0.01100 0.01350 0.02840 0.00550 0.00000 0.00000
O3 0.04300 0.02230 0.02130 0.02370 -0.01920 -0.01220
Cl 0.02130 0.02130 0.16410 0.01060 0.00000 0.00000