The material structure described by Cs3BiCl6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Cl(1), one Cl(3), one Cl(4), one Cl(6), two equivalent Cl(2), and two equivalent Cl(5) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one Cl(1), one Cl(5), two equivalent Cl(3), three equivalent Cl(4), and three equivalent Cl(6) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to one Cl(3), one Cl(4), one Cl(5), one Cl(6), two equivalent Cl(1), and two equivalent Cl(2) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in an octahedral geometry to two equivalent Cl(3), two equivalent Cl(4), and two equivalent Cl(6) atoms. In the second Bi site, Bi(2) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(5) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Cs(1), one Cs(2), two equivalent Cs(3), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing ClCs4Bi trigonal bipyramids. In the second Cl site, Cl(2) is bonded to two equivalent Cs(1), two equivalent Cs(3), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing ClCs4Bi trigonal bipyramids. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), and one Bi(1) atom. In the fourth Cl site, Cl(4) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(3), three equivalent Cs(2), and one Bi(1) atom. In the fifth Cl site, Cl(5) is bonded to one Cs(2), one Cs(3), two equivalent Cs(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing ClCs4Bi trigonal bipyramids. In the sixth Cl site, Cl(6) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(3), three equivalent Cs(2), and one Bi(1) atom. is represented by the CIF card [CIF]
data_Cs3BiCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.215
_cell_length_b   14.215
_cell_length_c   13.210
_cell_angle_alpha   80.802
_cell_angle_beta   80.802
_cell_angle_gamma   33.866
_symmetry_Int_Tables_number   1
_cell_volume   1466.551
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs0  1  0.025  0.653  0.299  1.0
  Cs  Cs1  1  0.202  0.698  0.933  1.0
  Cs  Cs2  1  0.469  0.840  0.855  1.0
  Cs  Cs3  1  0.975  0.347  0.701  1.0
  Cs  Cs4  1  0.840  0.469  0.355  1.0
  Cs  Cs5  1  0.698  0.202  0.433  1.0
  Cs  Cs6  1  0.653  0.025  0.799  1.0
  Cs  Cs7  1  0.160  0.531  0.645  1.0
  Cs  Cs8  1  0.531  0.160  0.145  1.0
  Cs  Cs9  1  0.302  0.798  0.567  1.0
  Cs  Cs10  1  0.347  0.975  0.201  1.0
  Cs  Cs11  1  0.798  0.302  0.067  1.0
  Bi  Bi12  1  0.784  0.216  0.750  1.0
  Bi  Bi13  1  0.500  0.000  0.500  1.0
  Bi  Bi14  1  0.216  0.784  0.250  1.0
  Bi  Bi15  1  0.000  0.500  0.000  1.0
  Cl  Cl16  1  0.381  0.274  0.419  1.0
  Cl  Cl17  1  0.140  0.361  0.187  1.0
  Cl  Cl18  1  0.361  0.140  0.687  1.0
  Cl  Cl19  1  0.835  0.282  0.563  1.0
  Cl  Cl20  1  0.504  0.611  0.320  1.0
  Cl  Cl21  1  0.611  0.504  0.820  1.0
  Cl  Cl22  1  0.221  0.132  0.466  1.0
  Cl  Cl23  1  0.726  0.619  0.081  1.0
  Cl  Cl24  1  0.274  0.381  0.919  1.0
  Cl  Cl25  1  0.860  0.639  0.813  1.0
  Cl  Cl26  1  0.086  0.029  0.807  1.0
  Cl  Cl27  1  0.914  0.971  0.193  1.0
  Cl  Cl28  1  0.132  0.221  0.966  1.0
  Cl  Cl29  1  0.282  0.835  0.063  1.0
  Cl  Cl30  1  0.029  0.086  0.307  1.0
  Cl  Cl31  1  0.779  0.868  0.534  1.0
  Cl  Cl32  1  0.165  0.718  0.437  1.0
  Cl  Cl33  1  0.639  0.860  0.313  1.0
  Cl  Cl34  1  0.971  0.914  0.693  1.0
  Cl  Cl35  1  0.389  0.496  0.180  1.0
  Cl  Cl36  1  0.619  0.726  0.581  1.0
  Cl  Cl37  1  0.868  0.779  0.034  1.0
  Cl  Cl38  1  0.718  0.165  0.937  1.0
  Cl  Cl39  1  0.496  0.389  0.680  1.0
[/CIF]
.
The material structure described by Cs3BiCl6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Cl(1), one Cl(3), one Cl(4), one Cl(6), two equivalent Cl(2), and two equivalent Cl(5) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one Cl(1), one Cl(5), two equivalent Cl(3), three equivalent Cl(4), and three equivalent Cl(6) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to one Cl(3), one Cl(4), one Cl(5), one Cl(6), two equivalent Cl(1), and two equivalent Cl(2) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in an octahedral geometry to two equivalent Cl(3), two equivalent Cl(4), and two equivalent Cl(6) atoms. In the second Bi site, Bi(2) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(5) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Cs(1), one Cs(2), two equivalent Cs(3), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing ClCs4Bi trigonal bipyramids. In the second Cl site, Cl(2) is bonded to two equivalent Cs(1), two equivalent Cs(3), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing ClCs4Bi trigonal bipyramids. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), and one Bi(1) atom. In the fourth Cl site, Cl(4) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(3), three equivalent Cs(2), and one Bi(1) atom. In the fifth Cl site, Cl(5) is bonded to one Cs(2), one Cs(3), two equivalent Cs(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing ClCs4Bi trigonal bipyramids. In the sixth Cl site, Cl(6) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(3), three equivalent Cs(2), and one Bi(1) atom. is represented by the CIF card [CIF]
data_Cs3BiCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.215
_cell_length_b   14.215
_cell_length_c   13.210
_cell_angle_alpha   80.802
_cell_angle_beta   80.802
_cell_angle_gamma   33.866
_symmetry_Int_Tables_number   1
_cell_volume   1466.551
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs0  1  0.025  0.653  0.299  1.0
  Cs  Cs1  1  0.202  0.698  0.933  1.0
  Cs  Cs2  1  0.469  0.840  0.855  1.0
  Cs  Cs3  1  0.975  0.347  0.701  1.0
  Cs  Cs4  1  0.840  0.469  0.355  1.0
  Cs  Cs5  1  0.698  0.202  0.433  1.0
  Cs  Cs6  1  0.653  0.025  0.799  1.0
  Cs  Cs7  1  0.160  0.531  0.645  1.0
  Cs  Cs8  1  0.531  0.160  0.145  1.0
  Cs  Cs9  1  0.302  0.798  0.567  1.0
  Cs  Cs10  1  0.347  0.975  0.201  1.0
  Cs  Cs11  1  0.798  0.302  0.067  1.0
  Bi  Bi12  1  0.784  0.216  0.750  1.0
  Bi  Bi13  1  0.500  0.000  0.500  1.0
  Bi  Bi14  1  0.216  0.784  0.250  1.0
  Bi  Bi15  1  0.000  0.500  0.000  1.0
  Cl  Cl16  1  0.381  0.274  0.419  1.0
  Cl  Cl17  1  0.140  0.361  0.187  1.0
  Cl  Cl18  1  0.361  0.140  0.687  1.0
  Cl  Cl19  1  0.835  0.282  0.563  1.0
  Cl  Cl20  1  0.504  0.611  0.320  1.0
  Cl  Cl21  1  0.611  0.504  0.820  1.0
  Cl  Cl22  1  0.221  0.132  0.466  1.0
  Cl  Cl23  1  0.726  0.619  0.081  1.0
  Cl  Cl24  1  0.274  0.381  0.919  1.0
  Cl  Cl25  1  0.860  0.639  0.813  1.0
  Cl  Cl26  1  0.086  0.029  0.807  1.0
  Cl  Cl27  1  0.914  0.971  0.193  1.0
  Cl  Cl28  1  0.132  0.221  0.966  1.0
  Cl  Cl29  1  0.282  0.835  0.063  1.0
  Cl  Cl30  1  0.029  0.086  0.307  1.0
  Cl  Cl31  1  0.779  0.868  0.534  1.0
  Cl  Cl32  1  0.165  0.718  0.437  1.0
  Cl  Cl33  1  0.639  0.860  0.313  1.0
  Cl  Cl34  1  0.971  0.914  0.693  1.0
  Cl  Cl35  1  0.389  0.496  0.180  1.0
  Cl  Cl36  1  0.619  0.726  0.581  1.0
  Cl  Cl37  1  0.868  0.779  0.034  1.0
  Cl  Cl38  1  0.718  0.165  0.937  1.0
  Cl  Cl39  1  0.496  0.389  0.680  1.0
[/CIF]
.