The material described by Li3NbS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. Li(1) is bonded to four equivalent S(1) atoms to form distorted LiS4 tetrahedra that share corners with eight equivalent Li(1)S4 tetrahedra and edges with two equivalent Nb(1)S4 tetrahedra. Nb(1) is bonded to four equivalent S(1) atoms to form NbS4 tetrahedra that share edges with six equivalent Li(1)S4 tetrahedra. S(1) is bonded to three equivalent Li(1) and one Nb(1) atom to form a mixture of distorted corner and edge-sharing SLi3Nb trigonal pyramids. is represented by the CIF file [CIF]
data_Li3NbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.050
_cell_length_b   6.050
_cell_length_c   6.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.465
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.218  0.218  0.218  1.0
  S  S5  1  0.218  0.782  0.782  1.0
  S  S6  1  0.782  0.218  0.782  1.0
  S  S7  1  0.782  0.782  0.218  1.0
[/CIF]
.
The material described by Li3NbS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. Li(1) is bonded to four equivalent S(1) atoms to form distorted LiS4 tetrahedra that share corners with eight equivalent Li(1)S4 tetrahedra and edges with two equivalent Nb(1)S4 tetrahedra. Nb(1) is bonded to four equivalent S(1) atoms to form NbS4 tetrahedra that share edges with six equivalent Li(1)S4 tetrahedra. S(1) is bonded to three equivalent Li(1) and one Nb(1) atom to form a mixture of distorted corner and edge-sharing SLi3Nb trigonal pyramids. is represented by the CIF file [CIF]
data_Li3NbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.050
_cell_length_b   6.050
_cell_length_c   6.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.465
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.218  0.218  0.218  1.0
  S  S5  1  0.218  0.782  0.782  1.0
  S  S6  1  0.782  0.218  0.782  1.0
  S  S7  1  0.782  0.782  0.218  1.0
[/CIF]
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