data_global
_chemical_name_mineral 'Turneaureite'
loop_
_publ_author_name
'Wardojo T A'
'Hwu S-J'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 52 
_journal_year 1996
_journal_page_first 2959
_journal_page_last 2960
_publ_section_title
;
 Chlorapatite: Ca5(AsO4)3Cl
 Note: anisotropic temperature factors taken from ICSD
;
_database_code_amcsd 0010311
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca5 As3 O12 Cl'
_cell_length_a 10.076
_cell_length_b 10.076
_cell_length_c 6.807
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 598.498
_exptl_crystal_density_diffrn      3.621
_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   0.33333   0.66667   0.00500   1.00000   0.01110
Ca2   0.26988   0.24976   0.25000   1.00000   0.01050
As   0.40949   0.03079   0.25000   1.00000   0.00680
O1   0.15590   0.50810   0.25000   1.00000   0.01440
O2   0.53470   0.39660   0.25000   1.00000   0.01160
O3   0.35110   0.08920   0.05350   1.00000   0.01740
Cl   0.00000   0.00000   0.12630   0.50000   0.02180
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 0.01270 0.01270 0.00800 0.00630 0.00000 0.00000
Ca2 0.00910 0.01130 0.01030 0.00460 0.00000 0.00000
As 0.00660 0.00510 0.00850 0.00270 0.00000 0.00000
O1 0.00560 0.01300 0.01600 -0.00230 0.00000 0.00000
O2 0.00690 0.00540 0.01960 0.00080 0.00000 0.00000
O3 0.02660 0.01480 0.01620 0.01440 -0.01120 -0.00400
Cl 0.01320 0.01320 0.03900 0.00660 0.00000 0.00000