The compound described by Li8NbS6 crystallizes in the hexagonal P6_3cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form LiS4 tetrahedra that share corners with two equivalent Nb(1)S4 tetrahedra, corners with four equivalent Li(2)S4 tetrahedra, corners with six equivalent Li(1)S4 tetrahedra, edges with two equivalent Li(3)S4 tetrahedra, and edges with three equivalent Li(2)S4 tetrahedra. In the second Li site, Li(2) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted LiS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra, corners with four equivalent Li(3)S4 tetrahedra, corners with six equivalent Li(2)S4 tetrahedra,  an edgeedge with one Nb(1)S4 tetrahedra, and edges with three equivalent Li(1)S4 tetrahedra. In the third Li site, Li(3) is bonded to one S(2) and three equivalent S(1) atoms to form LiS4 tetrahedra that share corners with three equivalent Li(3)S4 tetrahedra, corners with three equivalent Nb(1)S4 tetrahedra, corners with six equivalent Li(2)S4 tetrahedra, and edges with three equivalent Li(1)S4 tetrahedra. Nb(1) is bonded to one S(3) and three equivalent S(1) atoms to form NbS4 tetrahedra that share corners with six equivalent Li(1)S4 tetrahedra, corners with six equivalent Li(3)S4 tetrahedra, and edges with three equivalent Li(2)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Nb(1) atom to form corner-sharing SLi4Nb trigonal bipyramids. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Li(3), three equivalent Li(1), and three equivalent Li(2) atoms. In the third S site, S(3) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Li(2), 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   6.964
_cell_length_b   6.964
_cell_length_c   13.486
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   566.357
_cell_formula_units_Z   2
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  0.000  0.681  0.766  1.0
  Li  Li1  1  0.000  0.623  0.131  1.0
  Li  Li2  1  0.000  0.377  0.631  1.0
  Li  Li3  1  0.000  0.319  0.266  1.0
  Li  Li4  1  0.333  0.667  0.400  1.0
  Li  Li5  1  0.333  0.667  0.900  1.0
  Li  Li6  1  0.319  0.319  0.766  1.0
  Li  Li7  1  0.377  0.377  0.131  1.0
  Li  Li8  1  0.623  0.623  0.631  1.0
  Li  Li9  1  0.319  0.000  0.266  1.0
  Li  Li10  1  0.681  0.681  0.266  1.0
  Li  Li11  1  0.377  0.000  0.631  1.0
  Li  Li12  1  0.667  0.333  0.900  1.0
  Li  Li13  1  0.667  0.333  0.400  1.0
  Li  Li14  1  0.623  0.000  0.131  1.0
  Li  Li15  1  0.681  0.000  0.766  1.0
  Nb  Nb16  1  0.000  0.000  0.998  1.0
  Nb  Nb17  1  0.000  0.000  0.498  1.0
  S  S18  1  0.000  0.678  0.950  1.0
  S  S19  1  0.000  0.322  0.450  1.0
  S  S20  1  0.333  0.667  0.216  1.0
  S  S21  1  0.000  0.000  0.175  1.0
  S  S22  1  0.000  0.000  0.675  1.0
  S  S23  1  0.333  0.667  0.716  1.0
  S  S24  1  0.322  0.322  0.950  1.0
  S  S25  1  0.322  0.000  0.450  1.0
  S  S26  1  0.678  0.678  0.450  1.0
  S  S27  1  0.667  0.333  0.716  1.0
  S  S28  1  0.667  0.333  0.216  1.0
  S  S29  1  0.678  0.000  0.950  1.0
[/CIF]
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The compound described by Li8NbS6 crystallizes in the hexagonal P6_3cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form LiS4 tetrahedra that share corners with two equivalent Nb(1)S4 tetrahedra, corners with four equivalent Li(2)S4 tetrahedra, corners with six equivalent Li(1)S4 tetrahedra, edges with two equivalent Li(3)S4 tetrahedra, and edges with three equivalent Li(2)S4 tetrahedra. In the second Li site, Li(2) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted LiS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra, corners with four equivalent Li(3)S4 tetrahedra, corners with six equivalent Li(2)S4 tetrahedra,  an edgeedge with one Nb(1)S4 tetrahedra, and edges with three equivalent Li(1)S4 tetrahedra. In the third Li site, Li(3) is bonded to one S(2) and three equivalent S(1) atoms to form LiS4 tetrahedra that share corners with three equivalent Li(3)S4 tetrahedra, corners with three equivalent Nb(1)S4 tetrahedra, corners with six equivalent Li(2)S4 tetrahedra, and edges with three equivalent Li(1)S4 tetrahedra. Nb(1) is bonded to one S(3) and three equivalent S(1) atoms to form NbS4 tetrahedra that share corners with six equivalent Li(1)S4 tetrahedra, corners with six equivalent Li(3)S4 tetrahedra, and edges with three equivalent Li(2)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Nb(1) atom to form corner-sharing SLi4Nb trigonal bipyramids. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Li(3), three equivalent Li(1), and three equivalent Li(2) atoms. In the third S site, S(3) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Li(2), 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   6.964
_cell_length_b   6.964
_cell_length_c   13.486
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   566.357
_cell_formula_units_Z   2
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  0.000  0.681  0.766  1.0
  Li  Li1  1  0.000  0.623  0.131  1.0
  Li  Li2  1  0.000  0.377  0.631  1.0
  Li  Li3  1  0.000  0.319  0.266  1.0
  Li  Li4  1  0.333  0.667  0.400  1.0
  Li  Li5  1  0.333  0.667  0.900  1.0
  Li  Li6  1  0.319  0.319  0.766  1.0
  Li  Li7  1  0.377  0.377  0.131  1.0
  Li  Li8  1  0.623  0.623  0.631  1.0
  Li  Li9  1  0.319  0.000  0.266  1.0
  Li  Li10  1  0.681  0.681  0.266  1.0
  Li  Li11  1  0.377  0.000  0.631  1.0
  Li  Li12  1  0.667  0.333  0.900  1.0
  Li  Li13  1  0.667  0.333  0.400  1.0
  Li  Li14  1  0.623  0.000  0.131  1.0
  Li  Li15  1  0.681  0.000  0.766  1.0
  Nb  Nb16  1  0.000  0.000  0.998  1.0
  Nb  Nb17  1  0.000  0.000  0.498  1.0
  S  S18  1  0.000  0.678  0.950  1.0
  S  S19  1  0.000  0.322  0.450  1.0
  S  S20  1  0.333  0.667  0.216  1.0
  S  S21  1  0.000  0.000  0.175  1.0
  S  S22  1  0.000  0.000  0.675  1.0
  S  S23  1  0.333  0.667  0.716  1.0
  S  S24  1  0.322  0.322  0.950  1.0
  S  S25  1  0.322  0.000  0.450  1.0
  S  S26  1  0.678  0.678  0.450  1.0
  S  S27  1  0.667  0.333  0.716  1.0
  S  S28  1  0.667  0.333  0.216  1.0
  S  S29  1  0.678  0.000  0.950  1.0
[/CIF]
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