The material described by KBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form KS6 octahedra that share corners with six equivalent K(1)S6 octahedra, edges with four equivalent K(1)S6 octahedra, and edges with eight equivalent Bi(1)S6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form BiS6 octahedra that share corners with six equivalent Bi(1)S6 octahedra, edges with four equivalent Bi(1)S6 octahedra, and edges with eight equivalent K(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent K(1) and four equivalent Bi(1) atoms to form SK2Bi4 octahedra that share corners with six equivalent S(1)K2Bi4 octahedra, edges with four equivalent S(1)K2Bi4 octahedra, and edges with eight equivalent S(2)K4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent K(1) and two equivalent Bi(1) atoms to form SK4Bi2 octahedra that share corners with six equivalent S(2)K4Bi2 octahedra, edges with four equivalent S(2)K4Bi2 octahedra, and edges with eight equivalent S(1)K2Bi4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_KBiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.262
_cell_length_b   4.262
_cell_length_c   5.790
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   105.168
_cell_formula_units_Z   1
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
  K  K0  1  0.000  0.000  0.000  1.0
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by KBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form KS6 octahedra that share corners with six equivalent K(1)S6 octahedra, edges with four equivalent K(1)S6 octahedra, and edges with eight equivalent Bi(1)S6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form BiS6 octahedra that share corners with six equivalent Bi(1)S6 octahedra, edges with four equivalent Bi(1)S6 octahedra, and edges with eight equivalent K(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent K(1) and four equivalent Bi(1) atoms to form SK2Bi4 octahedra that share corners with six equivalent S(1)K2Bi4 octahedra, edges with four equivalent S(1)K2Bi4 octahedra, and edges with eight equivalent S(2)K4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent K(1) and two equivalent Bi(1) atoms to form SK4Bi2 octahedra that share corners with six equivalent S(2)K4Bi2 octahedra, edges with four equivalent S(2)K4Bi2 octahedra, and edges with eight equivalent S(1)K2Bi4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_KBiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.262
_cell_length_b   4.262
_cell_length_c   5.790
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   105.168
_cell_formula_units_Z   1
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
  K  K0  1  0.000  0.000  0.000  1.0
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.500  0.000  1.0
[/CIF]
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