The crystal structure described by Li7NbS6 crystallizes in the monoclinic Pc space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(4), and one S(5) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one S(1), one S(4), and one S(6) atom. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one S(1), one S(2), and one S(3) atom. In the fourth Li site, Li(4) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(5)S4 tetrahedra, corners with two equivalent Li(7)S4 tetrahedra, corners with two equivalent Nb(1)S4 tetrahedra, and  an edgeedge with one Li(5)S4 tetrahedra. In the fifth Li site, Li(5) is bonded to one S(1), one S(2), one S(3), and one S(5) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(4)S4 tetrahedra,  a cornercorner with one Li(7)S4 tetrahedra, corners with two equivalent Nb(1)S4 tetrahedra,  an edgeedge with one Li(4)S4 tetrahedra, and  an edgeedge with one Li(7)S4 tetrahedra. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(5), and one S(6) atom. In the seventh Li site, Li(7) is bonded to one S(1), one S(2), one S(3), and one S(6) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(5)S4 tetrahedra, corners with two equivalent Li(4)S4 tetrahedra,  an edgeedge with one Li(5)S4 tetrahedra, and  an edgeedge with one Nb(1)S4 tetrahedra. Nb(1) is bonded to one S(3), one S(4), one S(5), and one S(6) atom to form NbS4 tetrahedra that share corners with two equivalent Li(4)S4 tetrahedra, corners with two equivalent Li(5)S4 tetrahedra, and  an edgeedge with one Li(7)S4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Li(7) atom to form a mixture of distorted corner and edge-sharing SLi7 pentagonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), one Li(6), and one Li(7) atom. In the third S site, S(3) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(5), one Li(7), and one Nb(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(4), and one Nb(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one Li(6), and one Nb(1) atom. In the sixth S site, S(6) is bonded to one Li(2), one Li(6), one Li(7), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing SLi3Nb trigonal pyramids. is represented by the CIF card [CIF]
data_Li7NbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.553
_cell_length_b   7.135
_cell_length_c   12.243
_cell_angle_alpha   55.586
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   544.313
_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  0.099  0.401  0.707  1.0
  Li  Li1  1  0.478  0.444  0.683  1.0
  Li  Li2  1  0.872  0.250  0.969  1.0
  Li  Li3  1  0.860  0.560  0.512  1.0
  Li  Li4  1  0.058  0.951  0.298  1.0
  Li  Li5  1  0.365  0.914  0.416  1.0
  Li  Li6  1  0.741  0.624  0.771  1.0
  Li  Li7  1  0.901  0.401  0.207  1.0
  Li  Li8  1  0.522  0.444  0.183  1.0
  Li  Li9  1  0.128  0.250  0.469  1.0
  Li  Li10  1  0.140  0.560  0.012  1.0
  Li  Li11  1  0.942  0.951  0.798  1.0
  Li  Li12  1  0.635  0.914  0.916  1.0
  Li  Li13  1  0.259  0.624  0.271  1.0
  Nb  Nb14  1  0.266  0.041  0.987  1.0
  Nb  Nb15  1  0.734  0.041  0.487  1.0
  S  S16  1  0.782  0.291  0.759  1.0
  S  S17  1  0.192  0.578  0.479  1.0
  S  S18  1  0.020  0.884  0.118  1.0
  S  S19  1  0.266  0.426  0.875  1.0
  S  S20  1  0.734  0.969  0.327  1.0
  S  S21  1  0.492  0.860  0.618  1.0
  S  S22  1  0.808  0.578  0.979  1.0
  S  S23  1  0.980  0.884  0.618  1.0
  S  S24  1  0.218  0.291  0.259  1.0
  S  S25  1  0.266  0.969  0.827  1.0
  S  S26  1  0.734  0.426  0.375  1.0
  S  S27  1  0.508  0.860  0.118  1.0
[/CIF]
.
The crystal structure described by Li7NbS6 crystallizes in the monoclinic Pc space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(4), and one S(5) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one S(1), one S(4), and one S(6) atom. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one S(1), one S(2), and one S(3) atom. In the fourth Li site, Li(4) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(5)S4 tetrahedra, corners with two equivalent Li(7)S4 tetrahedra, corners with two equivalent Nb(1)S4 tetrahedra, and  an edgeedge with one Li(5)S4 tetrahedra. In the fifth Li site, Li(5) is bonded to one S(1), one S(2), one S(3), and one S(5) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(4)S4 tetrahedra,  a cornercorner with one Li(7)S4 tetrahedra, corners with two equivalent Nb(1)S4 tetrahedra,  an edgeedge with one Li(4)S4 tetrahedra, and  an edgeedge with one Li(7)S4 tetrahedra. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(5), and one S(6) atom. In the seventh Li site, Li(7) is bonded to one S(1), one S(2), one S(3), and one S(6) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(5)S4 tetrahedra, corners with two equivalent Li(4)S4 tetrahedra,  an edgeedge with one Li(5)S4 tetrahedra, and  an edgeedge with one Nb(1)S4 tetrahedra. Nb(1) is bonded to one S(3), one S(4), one S(5), and one S(6) atom to form NbS4 tetrahedra that share corners with two equivalent Li(4)S4 tetrahedra, corners with two equivalent Li(5)S4 tetrahedra, and  an edgeedge with one Li(7)S4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Li(7) atom to form a mixture of distorted corner and edge-sharing SLi7 pentagonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), one Li(6), and one Li(7) atom. In the third S site, S(3) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(5), one Li(7), and one Nb(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(4), and one Nb(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one Li(6), and one Nb(1) atom. In the sixth S site, S(6) is bonded to one Li(2), one Li(6), one Li(7), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing SLi3Nb trigonal pyramids. is represented by the CIF card [CIF]
data_Li7NbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.553
_cell_length_b   7.135
_cell_length_c   12.243
_cell_angle_alpha   55.586
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   544.313
_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  0.099  0.401  0.707  1.0
  Li  Li1  1  0.478  0.444  0.683  1.0
  Li  Li2  1  0.872  0.250  0.969  1.0
  Li  Li3  1  0.860  0.560  0.512  1.0
  Li  Li4  1  0.058  0.951  0.298  1.0
  Li  Li5  1  0.365  0.914  0.416  1.0
  Li  Li6  1  0.741  0.624  0.771  1.0
  Li  Li7  1  0.901  0.401  0.207  1.0
  Li  Li8  1  0.522  0.444  0.183  1.0
  Li  Li9  1  0.128  0.250  0.469  1.0
  Li  Li10  1  0.140  0.560  0.012  1.0
  Li  Li11  1  0.942  0.951  0.798  1.0
  Li  Li12  1  0.635  0.914  0.916  1.0
  Li  Li13  1  0.259  0.624  0.271  1.0
  Nb  Nb14  1  0.266  0.041  0.987  1.0
  Nb  Nb15  1  0.734  0.041  0.487  1.0
  S  S16  1  0.782  0.291  0.759  1.0
  S  S17  1  0.192  0.578  0.479  1.0
  S  S18  1  0.020  0.884  0.118  1.0
  S  S19  1  0.266  0.426  0.875  1.0
  S  S20  1  0.734  0.969  0.327  1.0
  S  S21  1  0.492  0.860  0.618  1.0
  S  S22  1  0.808  0.578  0.979  1.0
  S  S23  1  0.980  0.884  0.618  1.0
  S  S24  1  0.218  0.291  0.259  1.0
  S  S25  1  0.266  0.969  0.827  1.0
  S  S26  1  0.734  0.426  0.375  1.0
  S  S27  1  0.508  0.860  0.118  1.0
[/CIF]
.