data_global
_amcsd_formula_title 'Cs3BiCl6'
loop_
_publ_author_name
'Benachenhou F'
'Mairesse G'
'Nowogrocki G'
'Thomas D'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 65 
_journal_year 1986
_journal_page_first 13
_journal_page_last 26
_publ_section_title
;
 Structural studies of Cs-K-Bi mixed chlorides relation to the crystal
 structures of A2BMX6, A3MX6 and A2MX6
 _cod_database_code 1004082
;
_database_code_amcsd 0013584
_chemical_formula_sum 'Bi Cs3 Cl6'
_cell_length_a 27.017
_cell_length_b 8.252
_cell_length_c 13.121
_cell_angle_alpha 90
_cell_angle_beta 99.70
_cell_angle_gamma 90
_cell_volume 2883.431
_exptl_crystal_density_diffrn      3.780
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi1   0.25000   0.25000   0.50000
Bi2   0.00000   0.78350   0.25000
Cs1   0.04960   0.74440   0.93170
Cs2   0.16140   0.81330   0.29820
Cs3   0.34620   0.18630   0.85460
Cl1   0.24920   0.38900   0.68710
Cl2   0.32350   0.45480   0.46390
Cl3   0.32690   0.05490   0.58130
Cl4   0.05720   0.55360   0.18150
Cl5  -0.05830   0.77390   0.06410
Cl6   0.05760   0.02630   0.19280
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
Bi1 0.02900 0.02600 0.02300 -0.00300 0.00700 0.00200
Bi2 0.02500 0.02600 0.02000 0.00000 0.00700 0.00000
Cs1 0.05700 0.08200 0.05300 0.01500 0.01900 0.02400
Cs2 0.03600 0.03800 0.05200 -0.00100 0.01200 -0.00300
Cs3 0.03900 0.03300 0.04100 0.00300 0.00500 -0.00300
Cl1 0.04300 0.04000 0.03500 -0.00200 0.01000 -0.00400
Cl2 0.07200 0.05400 0.04000 -0.02900 0.02300 -0.00300
Cl3 0.06500 0.05600 0.04600 0.02600 0.00900 0.01200
Cl4 0.05100 0.04600 0.04700 0.00900 0.01600 -0.00600
Cl5 0.05100 0.09000 0.02700 0.00300 0.00300 -0.00200
Cl6 0.03900 0.04700 0.05800 0.00100 0.01600 0.01700