data_global
_chemical_name_mineral 'Apatite-(CaCl)'
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 0001261
_chemical_compound_source 'Kragero, Norway'
_chemical_formula_sum 'Ca5 P3 O12 Cl.88 F.12'
_cell_length_a 9.598
_cell_length_b 9.598
_cell_length_c 6.776
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 540.587
_exptl_crystal_density_diffrn      3.187
_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
Ca1   0.66667   0.33333   0.00270   1.00000
Ca2   0.00112   0.25763   0.25000   1.00000
P   0.37359   0.40581   0.25000   1.00000
O1   0.49020   0.34030   0.25000   1.00000
O2   0.46540   0.59080   0.25000   1.00000
O3   0.26550   0.35220   0.06840   1.00000
Cl   0.00000   0.00000   0.43230   0.44000
F   0.00000   0.00000   0.25000   0.12000
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 0.01617 0.01617 0.00535 0.00809 0.00000 0.00000
Ca2 0.01572 0.01841 0.00861 0.00798 0.00000 0.00000
P 0.01085 0.01155 0.00791 0.00644 0.00000 0.00000
O1 0.02065 0.02625 0.01256 0.01785 0.00000 0.00000
O2 0.01715 0.01260 0.02535 0.00700 0.00000 0.00000
O3 0.02170 0.03955 0.01768 0.02083 -0.00999 -0.01555
Cl 0.01960 0.01960 0.06280 0.00980 0.00000 0.00000