The material described by Li8NbS6 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 Nb(1)S6 octahedra, corners with four equivalent Li(2)S6 octahedra, corners with six equivalent Li(1)S4 tetrahedra,  an edgeedge with one Nb(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, and edges with three equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-61°. In the second Li site, Li(2) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with twelve equivalent Li(1)S4 tetrahedra, edges with three equivalent Li(2)S6 octahedra, edges with three equivalent Nb(1)S6 octahedra, and edges with six equivalent Li(1)S4 tetrahedra. Nb(1) is bonded to six equivalent S(1) atoms to form NbS6 octahedra that share corners with twelve equivalent Li(1)S4 tetrahedra, edges with six equivalent Li(2)S6 octahedra, 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 Nb(1) atom. is represented by the CIF file [CIF]
data_Li8NbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.285
_cell_length_b   7.285
_cell_length_c   7.285
_cell_angle_alpha   55.288
_cell_angle_beta   55.288
_cell_angle_gamma   55.288
_symmetry_Int_Tables_number   1
_cell_volume   243.405
_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  0.520  0.896  0.226  1.0
  Li  Li1  1  0.774  0.480  0.104  1.0
  Li  Li2  1  0.104  0.774  0.480  1.0
  Li  Li3  1  0.659  0.659  0.659  1.0
  Li  Li4  1  0.341  0.341  0.341  1.0
  Li  Li5  1  0.896  0.226  0.520  1.0
  Li  Li6  1  0.226  0.520  0.896  1.0
  Li  Li7  1  0.480  0.104  0.774  1.0
  Nb  Nb8  1  0.000  0.000  0.000  1.0
  S  S9  1  0.384  0.761  0.089  1.0
  S  S10  1  0.911  0.616  0.239  1.0
  S  S11  1  0.239  0.911  0.616  1.0
  S  S12  1  0.761  0.089  0.384  1.0
  S  S13  1  0.089  0.384  0.761  1.0
  S  S14  1  0.616  0.239  0.911  1.0
[/CIF]
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The material described by Li8NbS6 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 Nb(1)S6 octahedra, corners with four equivalent Li(2)S6 octahedra, corners with six equivalent Li(1)S4 tetrahedra,  an edgeedge with one Nb(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, and edges with three equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-61°. In the second Li site, Li(2) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with twelve equivalent Li(1)S4 tetrahedra, edges with three equivalent Li(2)S6 octahedra, edges with three equivalent Nb(1)S6 octahedra, and edges with six equivalent Li(1)S4 tetrahedra. Nb(1) is bonded to six equivalent S(1) atoms to form NbS6 octahedra that share corners with twelve equivalent Li(1)S4 tetrahedra, edges with six equivalent Li(2)S6 octahedra, 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 Nb(1) atom. is represented by the CIF file [CIF]
data_Li8NbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.285
_cell_length_b   7.285
_cell_length_c   7.285
_cell_angle_alpha   55.288
_cell_angle_beta   55.288
_cell_angle_gamma   55.288
_symmetry_Int_Tables_number   1
_cell_volume   243.405
_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  0.520  0.896  0.226  1.0
  Li  Li1  1  0.774  0.480  0.104  1.0
  Li  Li2  1  0.104  0.774  0.480  1.0
  Li  Li3  1  0.659  0.659  0.659  1.0
  Li  Li4  1  0.341  0.341  0.341  1.0
  Li  Li5  1  0.896  0.226  0.520  1.0
  Li  Li6  1  0.226  0.520  0.896  1.0
  Li  Li7  1  0.480  0.104  0.774  1.0
  Nb  Nb8  1  0.000  0.000  0.000  1.0
  S  S9  1  0.384  0.761  0.089  1.0
  S  S10  1  0.911  0.616  0.239  1.0
  S  S11  1  0.239  0.911  0.616  1.0
  S  S12  1  0.761  0.089  0.384  1.0
  S  S13  1  0.089  0.384  0.761  1.0
  S  S14  1  0.616  0.239  0.911  1.0
[/CIF]
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