The crystal structure described by LiBiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent Bi(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. Bi(1) is bonded to six equivalent S(1) atoms to form BiS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. S(1) is bonded to three equivalent Li(1) and three equivalent Bi(1) atoms to form a mixture of edge and corner-sharing SLi3Bi3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_LiBiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.693
_cell_length_b   6.693
_cell_length_c   6.693
_cell_angle_alpha   34.406
_cell_angle_beta   34.406
_cell_angle_gamma   34.406
_symmetry_Int_Tables_number   1
_cell_volume   85.401
_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
  Li  Li0  1  0.500  0.500  0.500  1.0
  Bi  Bi1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.246  0.246  0.246  1.0
  S  S3  1  0.754  0.754  0.754  1.0
[/CIF]
.
The crystal structure described by LiBiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent Bi(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. Bi(1) is bonded to six equivalent S(1) atoms to form BiS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. S(1) is bonded to three equivalent Li(1) and three equivalent Bi(1) atoms to form a mixture of edge and corner-sharing SLi3Bi3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_LiBiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.693
_cell_length_b   6.693
_cell_length_c   6.693
_cell_angle_alpha   34.406
_cell_angle_beta   34.406
_cell_angle_gamma   34.406
_symmetry_Int_Tables_number   1
_cell_volume   85.401
_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
  Li  Li0  1  0.500  0.500  0.500  1.0
  Bi  Bi1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.246  0.246  0.246  1.0
  S  S3  1  0.754  0.754  0.754  1.0
[/CIF]
.