The crystal structure described by Cr5NiS8 crystallizes in the triclinic P-1 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) 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(1)S6 octahedra, edges with four equivalent Cr(2)S6 octahedra, and  a faceface with one Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Cr site, Cr(2) 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(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Cr site, Cr(3) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 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 48-54°. Ni(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form NiS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. 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(1), two equivalent Cr(2), and one Ni(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), and two equivalent Cr(1) atoms. In the third S site, S(3) is bonded to one Cr(2), one Cr(3), two equivalent Cr(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing SCr4Ni trigonal bipyramids. In the fourth S site, S(4) is bonded to one Cr(1), one Cr(3), two equivalent Cr(2), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing SCr4Ni trigonal bipyramids. is represented by the CIF card [CIF]
data_Cr5NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.410
_cell_length_b   6.605
_cell_length_c   6.748
_cell_angle_alpha   105.610
_cell_angle_beta   105.399
_cell_angle_gamma   116.127
_symmetry_Int_Tables_number   1
_cell_volume   221.346
_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  0.236  0.720  0.477  1.0
  Cr  Cr1  1  0.233  0.708  0.977  1.0
  Cr  Cr2  1  0.767  0.292  0.023  1.0
  Cr  Cr3  1  0.764  0.280  0.523  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.208  0.445  0.156  1.0
  S  S7  1  0.215  0.449  0.655  1.0
  S  S8  1  0.785  0.551  0.345  1.0
  S  S9  1  0.792  0.555  0.844  1.0
  S  S10  1  0.706  0.978  0.673  1.0
  S  S11  1  0.707  0.976  0.171  1.0
  S  S12  1  0.293  0.024  0.829  1.0
  S  S13  1  0.294  0.022  0.327  1.0
[/CIF]
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The crystal structure described by Cr5NiS8 crystallizes in the triclinic P-1 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) 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(1)S6 octahedra, edges with four equivalent Cr(2)S6 octahedra, and  a faceface with one Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Cr site, Cr(2) 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(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Cr site, Cr(3) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 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 48-54°. Ni(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form NiS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. 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(1), two equivalent Cr(2), and one Ni(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), and two equivalent Cr(1) atoms. In the third S site, S(3) is bonded to one Cr(2), one Cr(3), two equivalent Cr(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing SCr4Ni trigonal bipyramids. In the fourth S site, S(4) is bonded to one Cr(1), one Cr(3), two equivalent Cr(2), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing SCr4Ni trigonal bipyramids. is represented by the CIF card [CIF]
data_Cr5NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.410
_cell_length_b   6.605
_cell_length_c   6.748
_cell_angle_alpha   105.610
_cell_angle_beta   105.399
_cell_angle_gamma   116.127
_symmetry_Int_Tables_number   1
_cell_volume   221.346
_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  0.236  0.720  0.477  1.0
  Cr  Cr1  1  0.233  0.708  0.977  1.0
  Cr  Cr2  1  0.767  0.292  0.023  1.0
  Cr  Cr3  1  0.764  0.280  0.523  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.208  0.445  0.156  1.0
  S  S7  1  0.215  0.449  0.655  1.0
  S  S8  1  0.785  0.551  0.345  1.0
  S  S9  1  0.792  0.555  0.844  1.0
  S  S10  1  0.706  0.978  0.673  1.0
  S  S11  1  0.707  0.976  0.171  1.0
  S  S12  1  0.293  0.024  0.829  1.0
  S  S13  1  0.294  0.022  0.327  1.0
[/CIF]
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