The material structure described by NiCr2S4 crystallizes in the monoclinic C2/m space group. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted CrS6 octahedra that share corners with six equivalent Ni(1)S6 octahedra, edges with six equivalent Cr(1)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 53°. Ni(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NiS6 octahedra that share corners with twelve equivalent Cr(1)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Cr(1) and two equivalent Ni(1) atoms. In the second S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(1) and one Ni(1) atom. is represented by the CIF file [CIF]
data_Cr2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.304
_cell_length_b   6.304
_cell_length_c   5.686
_cell_angle_alpha   66.250
_cell_angle_beta   66.250
_cell_angle_gamma   28.778
_symmetry_Int_Tables_number   1
_cell_volume   98.937
_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
  Cr  Cr0  1  0.759  0.759  0.184  1.0
  Cr  Cr1  1  0.241  0.241  0.816  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  S  S3  1  0.608  0.608  0.057  1.0
  S  S4  1  0.392  0.392  0.943  1.0
  S  S5  1  0.142  0.142  0.518  1.0
  S  S6  1  0.858  0.858  0.482  1.0
[/CIF]
.
The material structure described by NiCr2S4 crystallizes in the monoclinic C2/m space group. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted CrS6 octahedra that share corners with six equivalent Ni(1)S6 octahedra, edges with six equivalent Cr(1)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 53°. Ni(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NiS6 octahedra that share corners with twelve equivalent Cr(1)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Cr(1) and two equivalent Ni(1) atoms. In the second S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(1) and one Ni(1) atom. is represented by the CIF file [CIF]
data_Cr2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.304
_cell_length_b   6.304
_cell_length_c   5.686
_cell_angle_alpha   66.250
_cell_angle_beta   66.250
_cell_angle_gamma   28.778
_symmetry_Int_Tables_number   1
_cell_volume   98.937
_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
  Cr  Cr0  1  0.759  0.759  0.184  1.0
  Cr  Cr1  1  0.241  0.241  0.816  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  S  S3  1  0.608  0.608  0.057  1.0
  S  S4  1  0.392  0.392  0.943  1.0
  S  S5  1  0.142  0.142  0.518  1.0
  S  S6  1  0.858  0.858  0.482  1.0
[/CIF]
.