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: UClAP
;
_database_code_amcsd 0004843
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Ca4.967 U.033) P3 O12 Cl2'
_cell_length_a 9.6233
_cell_length_b 9.6233
_cell_length_c 6.7784
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 543.633
_exptl_crystal_density_diffrn      3.438
_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  -0.00328   0.99400   0.01420
U1   0.66667   0.33333  -0.00328   0.00600   0.01420
Ca2   0.26006   0.00142   0.25000   0.99300   0.01480
U2   0.26006   0.00142   0.25000   0.00700   0.01480
P   0.40541   0.37322   0.25000   1.00000   0.00960
O1   0.34064   0.49039   0.25000   1.00000   0.01760
O2   0.59083   0.46428   0.25000   1.00000   0.01880
O3   0.35241   0.26521   0.06722   1.00000   0.02610
Cl   0.00000   0.00000   0.05959   1.00000   0.06810
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 0.01680 0.01680 0.00920 0.00840 0.00000 0.00000
U1 0.01680 0.01680 0.00920 0.00840 0.00000 0.00000
Ca2 0.01500 0.01720 0.01130 0.00720 0.00000 0.00000
U2 0.01500 0.01720 0.01130 0.00720 0.00000 0.00000
P 0.01070 0.00940 0.00960 0.00560 0.00000 0.00000
O1 0.02700 0.01860 0.01540 0.01750 0.00000 0.00000
O2 0.01160 0.01410 0.02930 0.00530 0.00000 0.00000
O3 0.04330 0.02250 0.02190 0.02350 -0.01880 -0.01230
Cl 0.02200 0.02200 0.16230 0.01100 0.00000 0.00000