The structure described by Cr5NiS8 crystallizes in the monoclinic P2/m space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with two equivalent Ni(1)S6 octahedra, corners with four equivalent Cr(3)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Cr(2)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Cr site, Cr(2) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with two equivalent Cr(3)S6 octahedra, corners with four equivalent Ni(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the third Cr site, Cr(3) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. Ni(1) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form NiS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Cr(2)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 range from 47-53°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Ni(1) atom. In the third S site, S(3) is bonded to one Cr(1), two equivalent Cr(2), and two equivalent Cr(3) atoms to form distorted SCr5 trigonal bipyramids that share corners with two equivalent S(3)Cr5 trigonal bipyramids, edges with two equivalent S(4)Cr3Ni2 trigonal bipyramids, and edges with three equivalent S(3)Cr5 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Cr(2), two equivalent Cr(1), and two equivalent Ni(1) atoms to form distorted SCr3Ni2 trigonal bipyramids that share corners with two equivalent S(4)Cr3Ni2 trigonal bipyramids, edges with two equivalent S(3)Cr5 trigonal bipyramids, and edges with three equivalent S(4)Cr3Ni2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Cr5NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.442
_cell_length_b   5.991
_cell_length_c   10.906
_cell_angle_alpha   88.889
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.867
_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  0.500  0.515  0.757  1.0
  Cr  Cr1  1  0.000  0.015  0.269  1.0
  Cr  Cr2  1  0.000  0.985  0.731  1.0
  Cr  Cr3  1  0.500  0.485  0.243  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.000  0.676  0.876  1.0
  S  S7  1  0.500  0.175  0.380  1.0
  S  S8  1  0.500  0.825  0.620  1.0
  S  S9  1  0.000  0.324  0.124  1.0
  S  S10  1  0.500  0.155  0.869  1.0
  S  S11  1  0.000  0.655  0.367  1.0
  S  S12  1  0.000  0.345  0.633  1.0
  S  S13  1  0.500  0.845  0.131  1.0
[/CIF]
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The structure described by Cr5NiS8 crystallizes in the monoclinic P2/m space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with two equivalent Ni(1)S6 octahedra, corners with four equivalent Cr(3)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Cr(2)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Cr site, Cr(2) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with two equivalent Cr(3)S6 octahedra, corners with four equivalent Ni(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the third Cr site, Cr(3) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. Ni(1) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form NiS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Cr(2)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 range from 47-53°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Ni(1) atom. In the third S site, S(3) is bonded to one Cr(1), two equivalent Cr(2), and two equivalent Cr(3) atoms to form distorted SCr5 trigonal bipyramids that share corners with two equivalent S(3)Cr5 trigonal bipyramids, edges with two equivalent S(4)Cr3Ni2 trigonal bipyramids, and edges with three equivalent S(3)Cr5 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Cr(2), two equivalent Cr(1), and two equivalent Ni(1) atoms to form distorted SCr3Ni2 trigonal bipyramids that share corners with two equivalent S(4)Cr3Ni2 trigonal bipyramids, edges with two equivalent S(3)Cr5 trigonal bipyramids, and edges with three equivalent S(4)Cr3Ni2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Cr5NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.442
_cell_length_b   5.991
_cell_length_c   10.906
_cell_angle_alpha   88.889
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.867
_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  0.500  0.515  0.757  1.0
  Cr  Cr1  1  0.000  0.015  0.269  1.0
  Cr  Cr2  1  0.000  0.985  0.731  1.0
  Cr  Cr3  1  0.500  0.485  0.243  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.000  0.676  0.876  1.0
  S  S7  1  0.500  0.175  0.380  1.0
  S  S8  1  0.500  0.825  0.620  1.0
  S  S9  1  0.000  0.324  0.124  1.0
  S  S10  1  0.500  0.155  0.869  1.0
  S  S11  1  0.000  0.655  0.367  1.0
  S  S12  1  0.000  0.345  0.633  1.0
  S  S13  1  0.500  0.845  0.131  1.0
[/CIF]
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