The material described by CsBiS2 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Bi(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Cs(1) and two equivalent Bi(1) atoms to form a mixture of distorted face, corner, and edge-sharing SCs4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_CsBiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.421
_cell_length_b   7.999
_cell_length_c   9.577
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   102.487
_symmetry_Int_Tables_number   1
_cell_volume   555.053
_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  0.213  0.870  0.569  1.0
  Cs  Cs1  1  0.287  0.130  0.069  1.0
  Cs  Cs2  1  0.787  0.130  0.431  1.0
  Cs  Cs3  1  0.713  0.870  0.931  1.0
  Bi  Bi4  1  0.859  0.415  0.833  1.0
  Bi  Bi5  1  0.641  0.585  0.333  1.0
  Bi  Bi6  1  0.141  0.585  0.167  1.0
  Bi  Bi7  1  0.359  0.415  0.667  1.0
  S  S8  1  0.540  0.194  0.745  1.0
  S  S9  1  0.960  0.806  0.245  1.0
  S  S10  1  0.460  0.806  0.255  1.0
  S  S11  1  0.040  0.194  0.755  1.0
  S  S12  1  0.804  0.327  0.089  1.0
  S  S13  1  0.696  0.673  0.589  1.0
  S  S14  1  0.196  0.673  0.911  1.0
  S  S15  1  0.304  0.327  0.411  1.0
[/CIF]
.
The material described by CsBiS2 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Bi(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Cs(1) and two equivalent Bi(1) atoms to form a mixture of distorted face, corner, and edge-sharing SCs4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_CsBiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.421
_cell_length_b   7.999
_cell_length_c   9.577
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   102.487
_symmetry_Int_Tables_number   1
_cell_volume   555.053
_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  0.213  0.870  0.569  1.0
  Cs  Cs1  1  0.287  0.130  0.069  1.0
  Cs  Cs2  1  0.787  0.130  0.431  1.0
  Cs  Cs3  1  0.713  0.870  0.931  1.0
  Bi  Bi4  1  0.859  0.415  0.833  1.0
  Bi  Bi5  1  0.641  0.585  0.333  1.0
  Bi  Bi6  1  0.141  0.585  0.167  1.0
  Bi  Bi7  1  0.359  0.415  0.667  1.0
  S  S8  1  0.540  0.194  0.745  1.0
  S  S9  1  0.960  0.806  0.245  1.0
  S  S10  1  0.460  0.806  0.255  1.0
  S  S11  1  0.040  0.194  0.755  1.0
  S  S12  1  0.804  0.327  0.089  1.0
  S  S13  1  0.696  0.673  0.589  1.0
  S  S14  1  0.196  0.673  0.911  1.0
  S  S15  1  0.304  0.327  0.411  1.0
[/CIF]
.