The compound described by Li3NbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form LiS4 trigonal pyramids that share corners with two equivalent Nb(1)S4 tetrahedra, corners with two equivalent Li(2)S5 trigonal bipyramids, corners with six equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Nb(1)S4 tetrahedra,  an edgeedge with one Li(2)S5 trigonal bipyramid, and  an edgeedge with one Li(1)S4 trigonal pyramid. In the second Li site, Li(2) is bonded to one S(3), two equivalent S(1), and two equivalent S(2) atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent Nb(1)S4 tetrahedra, corners with two equivalent Li(2)S5 trigonal bipyramids, corners with four equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Nb(1)S4 tetrahedra, and edges with two equivalent Li(1)S4 trigonal pyramids. Nb(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form NbS4 tetrahedra that share corners with three equivalent Li(2)S5 trigonal bipyramids, corners with four equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Li(2)S5 trigonal bipyramid, and edges with two equivalent Li(1)S4 trigonal pyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one Nb(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Nb(1) atom. In the third S site, S(3) is bonded to one Li(2), four equivalent Li(1), and one Nb(1) atom to form edge-sharing SLi5Nb octahedra. is represented by the CIF card [CIF]
data_Li3NbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.558
_cell_length_b   8.782
_cell_length_c   10.308
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   684.160
_cell_formula_units_Z   4
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  0.161  0.759  0.574  1.0
  Li  Li1  1  0.161  0.759  0.926  1.0
  Li  Li2  1  0.027  0.908  0.250  1.0
  Li  Li3  1  0.473  0.408  0.750  1.0
  Li  Li4  1  0.339  0.259  0.074  1.0
  Li  Li5  1  0.339  0.259  0.426  1.0
  Li  Li6  1  0.661  0.741  0.574  1.0
  Li  Li7  1  0.661  0.741  0.926  1.0
  Li  Li8  1  0.527  0.592  0.250  1.0
  Li  Li9  1  0.973  0.092  0.750  1.0
  Li  Li10  1  0.839  0.241  0.074  1.0
  Li  Li11  1  0.839  0.241  0.426  1.0
  Nb  Nb12  1  0.129  0.496  0.250  1.0
  Nb  Nb13  1  0.371  0.996  0.750  1.0
  Nb  Nb14  1  0.629  0.004  0.250  1.0
  Nb  Nb15  1  0.871  0.504  0.750  1.0
  S  S16  1  0.869  0.619  0.250  1.0
  S  S17  1  0.204  0.050  0.568  1.0
  S  S18  1  0.204  0.050  0.932  1.0
  S  S19  1  0.085  0.235  0.250  1.0
  S  S20  1  0.415  0.735  0.750  1.0
  S  S21  1  0.296  0.550  0.068  1.0
  S  S22  1  0.296  0.550  0.432  1.0
  S  S23  1  0.631  0.119  0.750  1.0
  S  S24  1  0.369  0.881  0.250  1.0
  S  S25  1  0.704  0.450  0.568  1.0
  S  S26  1  0.704  0.450  0.932  1.0
  S  S27  1  0.585  0.265  0.250  1.0
  S  S28  1  0.915  0.765  0.750  1.0
  S  S29  1  0.796  0.950  0.068  1.0
  S  S30  1  0.796  0.950  0.432  1.0
  S  S31  1  0.131  0.381  0.750  1.0
[/CIF]
.
The compound described by Li3NbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form LiS4 trigonal pyramids that share corners with two equivalent Nb(1)S4 tetrahedra, corners with two equivalent Li(2)S5 trigonal bipyramids, corners with six equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Nb(1)S4 tetrahedra,  an edgeedge with one Li(2)S5 trigonal bipyramid, and  an edgeedge with one Li(1)S4 trigonal pyramid. In the second Li site, Li(2) is bonded to one S(3), two equivalent S(1), and two equivalent S(2) atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent Nb(1)S4 tetrahedra, corners with two equivalent Li(2)S5 trigonal bipyramids, corners with four equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Nb(1)S4 tetrahedra, and edges with two equivalent Li(1)S4 trigonal pyramids. Nb(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form NbS4 tetrahedra that share corners with three equivalent Li(2)S5 trigonal bipyramids, corners with four equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Li(2)S5 trigonal bipyramid, and edges with two equivalent Li(1)S4 trigonal pyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one Nb(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Nb(1) atom. In the third S site, S(3) is bonded to one Li(2), four equivalent Li(1), and one Nb(1) atom to form edge-sharing SLi5Nb octahedra. is represented by the CIF card [CIF]
data_Li3NbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.558
_cell_length_b   8.782
_cell_length_c   10.308
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   684.160
_cell_formula_units_Z   4
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  0.161  0.759  0.574  1.0
  Li  Li1  1  0.161  0.759  0.926  1.0
  Li  Li2  1  0.027  0.908  0.250  1.0
  Li  Li3  1  0.473  0.408  0.750  1.0
  Li  Li4  1  0.339  0.259  0.074  1.0
  Li  Li5  1  0.339  0.259  0.426  1.0
  Li  Li6  1  0.661  0.741  0.574  1.0
  Li  Li7  1  0.661  0.741  0.926  1.0
  Li  Li8  1  0.527  0.592  0.250  1.0
  Li  Li9  1  0.973  0.092  0.750  1.0
  Li  Li10  1  0.839  0.241  0.074  1.0
  Li  Li11  1  0.839  0.241  0.426  1.0
  Nb  Nb12  1  0.129  0.496  0.250  1.0
  Nb  Nb13  1  0.371  0.996  0.750  1.0
  Nb  Nb14  1  0.629  0.004  0.250  1.0
  Nb  Nb15  1  0.871  0.504  0.750  1.0
  S  S16  1  0.869  0.619  0.250  1.0
  S  S17  1  0.204  0.050  0.568  1.0
  S  S18  1  0.204  0.050  0.932  1.0
  S  S19  1  0.085  0.235  0.250  1.0
  S  S20  1  0.415  0.735  0.750  1.0
  S  S21  1  0.296  0.550  0.068  1.0
  S  S22  1  0.296  0.550  0.432  1.0
  S  S23  1  0.631  0.119  0.750  1.0
  S  S24  1  0.369  0.881  0.250  1.0
  S  S25  1  0.704  0.450  0.568  1.0
  S  S26  1  0.704  0.450  0.932  1.0
  S  S27  1  0.585  0.265  0.250  1.0
  S  S28  1  0.915  0.765  0.750  1.0
  S  S29  1  0.796  0.950  0.068  1.0
  S  S30  1  0.796  0.950  0.432  1.0
  S  S31  1  0.131  0.381  0.750  1.0
[/CIF]
.