The material described by Cs3BiSe3 crystallizes in the cubic P2_13 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Bi(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se(1) atoms. Se(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Bi(1) atom to form a mixture of distorted corner, edge, and face-sharing SeCs6Bi pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3BiSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.731
_cell_length_b   10.731
_cell_length_c   10.731
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1235.649
_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  0.180  0.680  0.820  1.0
  Cs  Cs1  1  0.312  0.688  0.188  1.0
  Cs  Cs2  1  0.930  0.430  0.070  1.0
  Cs  Cs3  1  0.812  0.812  0.812  1.0
  Cs  Cs4  1  0.430  0.070  0.930  1.0
  Cs  Cs5  1  0.680  0.820  0.180  1.0
  Cs  Cs6  1  0.570  0.570  0.570  1.0
  Cs  Cs7  1  0.820  0.180  0.680  1.0
  Cs  Cs8  1  0.688  0.188  0.312  1.0
  Cs  Cs9  1  0.070  0.930  0.430  1.0
  Cs  Cs10  1  0.188  0.312  0.688  1.0
  Cs  Cs11  1  0.320  0.320  0.320  1.0
  Bi  Bi12  1  0.529  0.471  0.971  1.0
  Bi  Bi13  1  0.029  0.029  0.029  1.0
  Bi  Bi14  1  0.971  0.529  0.471  1.0
  Bi  Bi15  1  0.471  0.971  0.529  1.0
  Se  Se16  1  0.292  0.397  0.996  1.0
  Se  Se17  1  0.792  0.103  0.004  1.0
  Se  Se18  1  0.708  0.897  0.504  1.0
  Se  Se19  1  0.996  0.292  0.397  1.0
  Se  Se20  1  0.897  0.504  0.708  1.0
  Se  Se21  1  0.103  0.004  0.792  1.0
  Se  Se22  1  0.208  0.603  0.496  1.0
  Se  Se23  1  0.397  0.996  0.292  1.0
  Se  Se24  1  0.603  0.496  0.208  1.0
  Se  Se25  1  0.504  0.708  0.897  1.0
  Se  Se26  1  0.004  0.792  0.103  1.0
  Se  Se27  1  0.496  0.208  0.603  1.0
[/CIF]
.
The material described by Cs3BiSe3 crystallizes in the cubic P2_13 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Bi(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se(1) atoms. Se(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Bi(1) atom to form a mixture of distorted corner, edge, and face-sharing SeCs6Bi pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3BiSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.731
_cell_length_b   10.731
_cell_length_c   10.731
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1235.649
_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  0.180  0.680  0.820  1.0
  Cs  Cs1  1  0.312  0.688  0.188  1.0
  Cs  Cs2  1  0.930  0.430  0.070  1.0
  Cs  Cs3  1  0.812  0.812  0.812  1.0
  Cs  Cs4  1  0.430  0.070  0.930  1.0
  Cs  Cs5  1  0.680  0.820  0.180  1.0
  Cs  Cs6  1  0.570  0.570  0.570  1.0
  Cs  Cs7  1  0.820  0.180  0.680  1.0
  Cs  Cs8  1  0.688  0.188  0.312  1.0
  Cs  Cs9  1  0.070  0.930  0.430  1.0
  Cs  Cs10  1  0.188  0.312  0.688  1.0
  Cs  Cs11  1  0.320  0.320  0.320  1.0
  Bi  Bi12  1  0.529  0.471  0.971  1.0
  Bi  Bi13  1  0.029  0.029  0.029  1.0
  Bi  Bi14  1  0.971  0.529  0.471  1.0
  Bi  Bi15  1  0.471  0.971  0.529  1.0
  Se  Se16  1  0.292  0.397  0.996  1.0
  Se  Se17  1  0.792  0.103  0.004  1.0
  Se  Se18  1  0.708  0.897  0.504  1.0
  Se  Se19  1  0.996  0.292  0.397  1.0
  Se  Se20  1  0.897  0.504  0.708  1.0
  Se  Se21  1  0.103  0.004  0.792  1.0
  Se  Se22  1  0.208  0.603  0.496  1.0
  Se  Se23  1  0.397  0.996  0.292  1.0
  Se  Se24  1  0.603  0.496  0.208  1.0
  Se  Se25  1  0.504  0.708  0.897  1.0
  Se  Se26  1  0.004  0.792  0.103  1.0
  Se  Se27  1  0.496  0.208  0.603  1.0
[/CIF]
.