The material structure described by Li8BiS6 crystallizes in the trigonal R-3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent S(1) atoms to form LiS4 tetrahedra that share corners with two equivalent Bi(1)S6 octahedra, corners with six equivalent Li(1)S4 tetrahedra,  an edgeedge with one Bi(1)S6 octahedra, and edges with three equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-56°. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to six equivalent S(1) atoms. Bi(1) is bonded to six equivalent S(1) atoms to form BiS6 octahedra that share corners with twelve equivalent Li(1)S4 tetrahedra and edges with six equivalent Li(1)S4 tetrahedra. S(1) is bonded in a 7-coordinate geometry to two equivalent Li(2), four equivalent Li(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Li8BiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.571
_cell_length_b   7.571
_cell_length_c   7.571
_cell_angle_alpha   54.496
_cell_angle_beta   54.496
_cell_angle_gamma   54.496
_symmetry_Int_Tables_number   1
_cell_volume   267.535
_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  0.784  0.103  0.477  1.0
  Li  Li1  1  0.897  0.523  0.216  1.0
  Li  Li2  1  0.523  0.216  0.897  1.0
  Li  Li3  1  0.346  0.346  0.346  1.0
  Li  Li4  1  0.654  0.654  0.654  1.0
  Li  Li5  1  0.477  0.784  0.103  1.0
  Li  Li6  1  0.103  0.477  0.784  1.0
  Li  Li7  1  0.216  0.897  0.523  1.0
  Bi  Bi8  1  0.000  0.000  0.000  1.0
  S  S9  1  0.902  0.249  0.601  1.0
  S  S10  1  0.751  0.399  0.098  1.0
  S  S11  1  0.399  0.098  0.751  1.0
  S  S12  1  0.601  0.902  0.249  1.0
  S  S13  1  0.249  0.601  0.902  1.0
  S  S14  1  0.098  0.751  0.399  1.0
[/CIF]
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The material structure described by Li8BiS6 crystallizes in the trigonal R-3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent S(1) atoms to form LiS4 tetrahedra that share corners with two equivalent Bi(1)S6 octahedra, corners with six equivalent Li(1)S4 tetrahedra,  an edgeedge with one Bi(1)S6 octahedra, and edges with three equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-56°. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to six equivalent S(1) atoms. Bi(1) is bonded to six equivalent S(1) atoms to form BiS6 octahedra that share corners with twelve equivalent Li(1)S4 tetrahedra and edges with six equivalent Li(1)S4 tetrahedra. S(1) is bonded in a 7-coordinate geometry to two equivalent Li(2), four equivalent Li(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Li8BiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.571
_cell_length_b   7.571
_cell_length_c   7.571
_cell_angle_alpha   54.496
_cell_angle_beta   54.496
_cell_angle_gamma   54.496
_symmetry_Int_Tables_number   1
_cell_volume   267.535
_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  0.784  0.103  0.477  1.0
  Li  Li1  1  0.897  0.523  0.216  1.0
  Li  Li2  1  0.523  0.216  0.897  1.0
  Li  Li3  1  0.346  0.346  0.346  1.0
  Li  Li4  1  0.654  0.654  0.654  1.0
  Li  Li5  1  0.477  0.784  0.103  1.0
  Li  Li6  1  0.103  0.477  0.784  1.0
  Li  Li7  1  0.216  0.897  0.523  1.0
  Bi  Bi8  1  0.000  0.000  0.000  1.0
  S  S9  1  0.902  0.249  0.601  1.0
  S  S10  1  0.751  0.399  0.098  1.0
  S  S11  1  0.399  0.098  0.751  1.0
  S  S12  1  0.601  0.902  0.249  1.0
  S  S13  1  0.249  0.601  0.902  1.0
  S  S14  1  0.098  0.751  0.399  1.0
[/CIF]
.