The material structure described by Cs2LiNbS4 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to one S(1), one S(2), one S(4), and four equivalent S(3) atoms to form distorted CsS7 pentagonal bipyramids that share corners with four equivalent Cs(1)S7 pentagonal bipyramids,  a cornercorner with one Nb(1)S4 tetrahedra, corners with four equivalent Li(1)S4 tetrahedra, edges with four equivalent Cs(1)S7 pentagonal bipyramids, and edges with three equivalent Nb(1)S4 tetrahedra. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(2), three equivalent S(1), and three equivalent S(4) atoms. Li(1) is bonded to one S(1), one S(4), and two equivalent S(2) atoms to form LiS4 tetrahedra that share corners with four equivalent Cs(1)S7 pentagonal bipyramids, corners with two equivalent Nb(1)S4 tetrahedra,  an edgeedge with one Li(1)S4 tetrahedra, and  an edgeedge with one Nb(1)S4 tetrahedra. Nb(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form NbS4 tetrahedra that share  a cornercorner with one Cs(1)S7 pentagonal bipyramid, corners with two equivalent Li(1)S4 tetrahedra, edges with three equivalent Cs(1)S7 pentagonal bipyramids, and  an edgeedge with one Li(1)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Cs(1), three equivalent Cs(2), one Li(1), and one Nb(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Li(1), and one Nb(1) atom. In the third S site, S(3) is bonded to one Cs(2), four equivalent Cs(1), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing SCs5Nb octahedra. The corner-sharing octahedral tilt angles range from 8-22°. In the fourth S site, S(4) is bonded in a distorted linear geometry to one Cs(1), three equivalent Cs(2), one Li(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Cs2LiNbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.028
_cell_length_b   7.458
_cell_length_c   9.965
_cell_angle_alpha   97.015
_cell_angle_beta   92.574
_cell_angle_gamma   91.328
_symmetry_Int_Tables_number   1
_cell_volume   517.591
_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
  Cs  Cs0  1  0.301  0.754  0.006  1.0
  Cs  Cs1  1  0.129  0.201  0.657  1.0
  Cs  Cs2  1  0.871  0.799  0.343  1.0
  Cs  Cs3  1  0.699  0.246  0.994  1.0
  Li  Li4  1  0.403  0.677  0.571  1.0
  Li  Li5  1  0.597  0.323  0.429  1.0
  Nb  Nb6  1  0.783  0.708  0.750  1.0
  Nb  Nb7  1  0.217  0.292  0.250  1.0
  S  S8  1  0.379  0.063  0.331  1.0
  S  S9  1  0.395  0.553  0.325  1.0
  S  S10  1  0.802  0.748  0.981  1.0
  S  S11  1  0.916  0.300  0.331  1.0
  S  S12  1  0.084  0.700  0.669  1.0
  S  S13  1  0.605  0.447  0.675  1.0
  S  S14  1  0.621  0.937  0.669  1.0
  S  S15  1  0.198  0.252  0.019  1.0
[/CIF]
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The material structure described by Cs2LiNbS4 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to one S(1), one S(2), one S(4), and four equivalent S(3) atoms to form distorted CsS7 pentagonal bipyramids that share corners with four equivalent Cs(1)S7 pentagonal bipyramids,  a cornercorner with one Nb(1)S4 tetrahedra, corners with four equivalent Li(1)S4 tetrahedra, edges with four equivalent Cs(1)S7 pentagonal bipyramids, and edges with three equivalent Nb(1)S4 tetrahedra. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(2), three equivalent S(1), and three equivalent S(4) atoms. Li(1) is bonded to one S(1), one S(4), and two equivalent S(2) atoms to form LiS4 tetrahedra that share corners with four equivalent Cs(1)S7 pentagonal bipyramids, corners with two equivalent Nb(1)S4 tetrahedra,  an edgeedge with one Li(1)S4 tetrahedra, and  an edgeedge with one Nb(1)S4 tetrahedra. Nb(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form NbS4 tetrahedra that share  a cornercorner with one Cs(1)S7 pentagonal bipyramid, corners with two equivalent Li(1)S4 tetrahedra, edges with three equivalent Cs(1)S7 pentagonal bipyramids, and  an edgeedge with one Li(1)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Cs(1), three equivalent Cs(2), one Li(1), and one Nb(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Li(1), and one Nb(1) atom. In the third S site, S(3) is bonded to one Cs(2), four equivalent Cs(1), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing SCs5Nb octahedra. The corner-sharing octahedral tilt angles range from 8-22°. In the fourth S site, S(4) is bonded in a distorted linear geometry to one Cs(1), three equivalent Cs(2), one Li(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Cs2LiNbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.028
_cell_length_b   7.458
_cell_length_c   9.965
_cell_angle_alpha   97.015
_cell_angle_beta   92.574
_cell_angle_gamma   91.328
_symmetry_Int_Tables_number   1
_cell_volume   517.591
_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
  Cs  Cs0  1  0.301  0.754  0.006  1.0
  Cs  Cs1  1  0.129  0.201  0.657  1.0
  Cs  Cs2  1  0.871  0.799  0.343  1.0
  Cs  Cs3  1  0.699  0.246  0.994  1.0
  Li  Li4  1  0.403  0.677  0.571  1.0
  Li  Li5  1  0.597  0.323  0.429  1.0
  Nb  Nb6  1  0.783  0.708  0.750  1.0
  Nb  Nb7  1  0.217  0.292  0.250  1.0
  S  S8  1  0.379  0.063  0.331  1.0
  S  S9  1  0.395  0.553  0.325  1.0
  S  S10  1  0.802  0.748  0.981  1.0
  S  S11  1  0.916  0.300  0.331  1.0
  S  S12  1  0.084  0.700  0.669  1.0
  S  S13  1  0.605  0.447  0.675  1.0
  S  S14  1  0.621  0.937  0.669  1.0
  S  S15  1  0.198  0.252  0.019  1.0
[/CIF]
.