The compound described by Li2Ni2S3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(2), and three equivalent S(3) atoms to form distorted LiS5 trigonal bipyramids that share corners with two equivalent Li(2)S6 octahedra, corners with three equivalent Li(3)S6 octahedra, corners with two equivalent Ni(1)S4 tetrahedra, corners with four equivalent Ni(2)S4 tetrahedra, corners with two equivalent Li(1)S5 trigonal bipyramids,  an edgeedge with one Ni(2)S4 tetrahedra, edges with two equivalent Ni(1)S4 tetrahedra, edges with two equivalent Li(1)S5 trigonal bipyramids, and  a faceface with one Li(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 26-54°. In the second Li site, Li(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted LiS6 octahedra that share corners with four equivalent Ni(1)S4 tetrahedra, corners with four equivalent Ni(2)S4 tetrahedra, corners with four equivalent Li(1)S5 trigonal bipyramids, edges with three equivalent Li(3)S6 octahedra, edges with two equivalent Ni(1)S4 tetrahedra, edges with two equivalent Ni(2)S4 tetrahedra, and faces with two equivalent Li(1)S5 trigonal bipyramids. In the third Li site, Li(3) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted LiS6 octahedra that share corners with two equivalent Ni(1)S4 tetrahedra, corners with four equivalent Ni(2)S4 tetrahedra, corners with six equivalent Li(1)S5 trigonal bipyramids, edges with two equivalent Li(3)S6 octahedra, edges with three equivalent Li(2)S6 octahedra, edges with two equivalent Ni(2)S4 tetrahedra, and edges with four equivalent Ni(1)S4 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form NiS4 tetrahedra that share  a cornercorner with one Li(3)S6 octahedra, corners with two equivalent Li(2)S6 octahedra, corners with two equivalent Ni(1)S4 tetrahedra, corners with three equivalent Ni(2)S4 tetrahedra, corners with two equivalent Li(1)S5 trigonal bipyramids,  an edgeedge with one Li(2)S6 octahedra, edges with two equivalent Li(3)S6 octahedra,  an edgeedge with one Ni(2)S4 tetrahedra, and edges with two equivalent Li(1)S5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 26-56°. In the second Ni site, Ni(2) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted NiS4 tetrahedra that share corners with two equivalent Li(2)S6 octahedra, corners with two equivalent Li(3)S6 octahedra, corners with three equivalent Ni(1)S4 tetrahedra, corners with four equivalent Li(1)S5 trigonal bipyramids,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Ni(1)S4 tetrahedra,  an edgeedge with one Ni(2)S4 tetrahedra, and  an edgeedge with one Li(1)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-58°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), one Ni(2), and two equivalent Ni(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Ni(1), and two equivalent Ni(2) atoms. In the third S site, S(3) is bonded to one Li(2), three equivalent Li(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing SLi4Ni2 pentagonal pyramids. is represented by the CIF file [CIF]
data_Li2Ni2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.839
_cell_length_b   8.839
_cell_length_c   6.410
_cell_angle_alpha   69.728
_cell_angle_beta   69.728
_cell_angle_gamma   84.685
_symmetry_Int_Tables_number   1
_cell_volume   440.446
_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  0.797  0.959  0.078  1.0
  Li  Li1  1  0.959  0.797  0.578  1.0
  Li  Li2  1  0.280  0.720  0.250  1.0
  Li  Li3  1  0.563  0.437  0.250  1.0
  Li  Li4  1  0.437  0.563  0.750  1.0
  Li  Li5  1  0.720  0.280  0.750  1.0
  Li  Li6  1  0.041  0.203  0.422  1.0
  Li  Li7  1  0.203  0.041  0.922  1.0
  Ni  Ni8  1  0.783  0.615  0.392  1.0
  Ni  Ni9  1  0.439  0.923  0.397  1.0
  Ni  Ni10  1  0.615  0.783  0.892  1.0
  Ni  Ni11  1  0.923  0.439  0.897  1.0
  Ni  Ni12  1  0.077  0.561  0.103  1.0
  Ni  Ni13  1  0.385  0.217  0.108  1.0
  Ni  Ni14  1  0.561  0.077  0.603  1.0
  Ni  Ni15  1  0.217  0.385  0.608  1.0
  S  S16  1  0.578  0.728  0.270  1.0
  S  S17  1  0.853  0.408  0.274  1.0
  S  S18  1  0.728  0.578  0.770  1.0
  S  S19  1  0.408  0.853  0.774  1.0
  S  S20  1  0.003  0.781  0.188  1.0
  S  S21  1  0.997  0.219  0.812  1.0
  S  S22  1  0.592  0.147  0.226  1.0
  S  S23  1  0.272  0.422  0.230  1.0
  S  S24  1  0.781  0.003  0.688  1.0
  S  S25  1  0.147  0.592  0.726  1.0
  S  S26  1  0.422  0.272  0.730  1.0
  S  S27  1  0.219  0.997  0.312  1.0
[/CIF]
.
The compound described by Li2Ni2S3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(2), and three equivalent S(3) atoms to form distorted LiS5 trigonal bipyramids that share corners with two equivalent Li(2)S6 octahedra, corners with three equivalent Li(3)S6 octahedra, corners with two equivalent Ni(1)S4 tetrahedra, corners with four equivalent Ni(2)S4 tetrahedra, corners with two equivalent Li(1)S5 trigonal bipyramids,  an edgeedge with one Ni(2)S4 tetrahedra, edges with two equivalent Ni(1)S4 tetrahedra, edges with two equivalent Li(1)S5 trigonal bipyramids, and  a faceface with one Li(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 26-54°. In the second Li site, Li(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted LiS6 octahedra that share corners with four equivalent Ni(1)S4 tetrahedra, corners with four equivalent Ni(2)S4 tetrahedra, corners with four equivalent Li(1)S5 trigonal bipyramids, edges with three equivalent Li(3)S6 octahedra, edges with two equivalent Ni(1)S4 tetrahedra, edges with two equivalent Ni(2)S4 tetrahedra, and faces with two equivalent Li(1)S5 trigonal bipyramids. In the third Li site, Li(3) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted LiS6 octahedra that share corners with two equivalent Ni(1)S4 tetrahedra, corners with four equivalent Ni(2)S4 tetrahedra, corners with six equivalent Li(1)S5 trigonal bipyramids, edges with two equivalent Li(3)S6 octahedra, edges with three equivalent Li(2)S6 octahedra, edges with two equivalent Ni(2)S4 tetrahedra, and edges with four equivalent Ni(1)S4 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form NiS4 tetrahedra that share  a cornercorner with one Li(3)S6 octahedra, corners with two equivalent Li(2)S6 octahedra, corners with two equivalent Ni(1)S4 tetrahedra, corners with three equivalent Ni(2)S4 tetrahedra, corners with two equivalent Li(1)S5 trigonal bipyramids,  an edgeedge with one Li(2)S6 octahedra, edges with two equivalent Li(3)S6 octahedra,  an edgeedge with one Ni(2)S4 tetrahedra, and edges with two equivalent Li(1)S5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 26-56°. In the second Ni site, Ni(2) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted NiS4 tetrahedra that share corners with two equivalent Li(2)S6 octahedra, corners with two equivalent Li(3)S6 octahedra, corners with three equivalent Ni(1)S4 tetrahedra, corners with four equivalent Li(1)S5 trigonal bipyramids,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Ni(1)S4 tetrahedra,  an edgeedge with one Ni(2)S4 tetrahedra, and  an edgeedge with one Li(1)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-58°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), one Ni(2), and two equivalent Ni(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Ni(1), and two equivalent Ni(2) atoms. In the third S site, S(3) is bonded to one Li(2), three equivalent Li(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing SLi4Ni2 pentagonal pyramids. is represented by the CIF file [CIF]
data_Li2Ni2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.839
_cell_length_b   8.839
_cell_length_c   6.410
_cell_angle_alpha   69.728
_cell_angle_beta   69.728
_cell_angle_gamma   84.685
_symmetry_Int_Tables_number   1
_cell_volume   440.446
_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  0.797  0.959  0.078  1.0
  Li  Li1  1  0.959  0.797  0.578  1.0
  Li  Li2  1  0.280  0.720  0.250  1.0
  Li  Li3  1  0.563  0.437  0.250  1.0
  Li  Li4  1  0.437  0.563  0.750  1.0
  Li  Li5  1  0.720  0.280  0.750  1.0
  Li  Li6  1  0.041  0.203  0.422  1.0
  Li  Li7  1  0.203  0.041  0.922  1.0
  Ni  Ni8  1  0.783  0.615  0.392  1.0
  Ni  Ni9  1  0.439  0.923  0.397  1.0
  Ni  Ni10  1  0.615  0.783  0.892  1.0
  Ni  Ni11  1  0.923  0.439  0.897  1.0
  Ni  Ni12  1  0.077  0.561  0.103  1.0
  Ni  Ni13  1  0.385  0.217  0.108  1.0
  Ni  Ni14  1  0.561  0.077  0.603  1.0
  Ni  Ni15  1  0.217  0.385  0.608  1.0
  S  S16  1  0.578  0.728  0.270  1.0
  S  S17  1  0.853  0.408  0.274  1.0
  S  S18  1  0.728  0.578  0.770  1.0
  S  S19  1  0.408  0.853  0.774  1.0
  S  S20  1  0.003  0.781  0.188  1.0
  S  S21  1  0.997  0.219  0.812  1.0
  S  S22  1  0.592  0.147  0.226  1.0
  S  S23  1  0.272  0.422  0.230  1.0
  S  S24  1  0.781  0.003  0.688  1.0
  S  S25  1  0.147  0.592  0.726  1.0
  S  S26  1  0.422  0.272  0.730  1.0
  S  S27  1  0.219  0.997  0.312  1.0
[/CIF]
.