The crystal structure described by Cr8Fe3NiS16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent S(3) and three equivalent S(7) atoms to form CrS6 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Ni(1)S4 tetrahedra, edges with three equivalent Cr(3)S6 octahedra, and edges with three equivalent Cr(4)S6 octahedra. In the second Cr site, Cr(2) is bonded to three equivalent S(4) and three equivalent S(8) atoms to form CrS6 octahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Fe(3)S4 tetrahedra, edges with three equivalent Cr(3)S6 octahedra, and edges with three equivalent Cr(4)S6 octahedra. In the third Cr site, Cr(3) is bonded to one S(2), one S(5), two equivalent S(3), and two equivalent S(8) atoms to form CrS6 octahedra that share  a cornercorner with one Fe(1)S4 tetrahedra,  a cornercorner with one Fe(2)S4 tetrahedra, corners with two equivalent Fe(3)S4 tetrahedra, corners with two equivalent Ni(1)S4 tetrahedra,  an edgeedge with one Cr(1)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, and edges with four equivalent Cr(3)S6 octahedra. In the fourth Cr site, Cr(4) is bonded to one S(1), one S(6), two equivalent S(4), and two equivalent S(7) atoms to form CrS6 octahedra that share  a cornercorner with one Fe(3)S4 tetrahedra,  a cornercorner with one Ni(1)S4 tetrahedra, corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra,  an edgeedge with one Cr(1)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, and edges with four equivalent Cr(4)S6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(2) and three equivalent S(4) atoms to form FeS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra, corners with three equivalent Cr(3)S6 octahedra, and corners with six equivalent Cr(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the second Fe site, Fe(2) is bonded to one S(5) and three equivalent S(7) atoms to form FeS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(3)S6 octahedra, and corners with six equivalent Cr(4)S6 octahedra. The corner-sharing octahedral tilt angles are 58°. In the third Fe site, Fe(3) is bonded to one S(6) and three equivalent S(8) atoms to form FeS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. Ni(1) is bonded to one S(1) and three equivalent S(3) atoms to form NiS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(4) and one Ni(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Cr(3) and one Fe(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(3), and one Ni(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(4), and one Fe(1) atom. In the fifth S site, S(5) is bonded to three equivalent Cr(3) and one Fe(2) atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids. In the sixth S site, S(6) is bonded to three equivalent Cr(4) and one Fe(3) atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids. In the seventh S site, S(7) is bonded to one Cr(1), two equivalent Cr(4), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids. In the eighth S site, S(8) is bonded to one Cr(2), two equivalent Cr(3), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr8Fe3NiS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.112
_cell_length_b   12.112
_cell_length_c   12.112
_cell_angle_alpha   33.656
_cell_angle_beta   33.656
_cell_angle_gamma   33.656
_symmetry_Int_Tables_number   1
_cell_volume   486.156
_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  0.748  0.748  0.748  1.0
  Cr  Cr1  1  0.250  0.250  0.250  1.0
  Cr  Cr2  1  0.999  0.503  0.503  1.0
  Cr  Cr3  1  0.497  0.000  0.000  1.0
  Cr  Cr4  1  0.503  0.999  0.503  1.0
  Cr  Cr5  1  0.000  0.497  0.000  1.0
  Cr  Cr6  1  0.503  0.503  0.999  1.0
  Cr  Cr7  1  0.000  0.000  0.497  1.0
  Fe  Fe8  1  0.563  0.563  0.563  1.0
  Fe  Fe9  1  0.438  0.438  0.438  1.0
  Fe  Fe10  1  0.938  0.938  0.938  1.0
  Ni  Ni11  1  0.062  0.062  0.062  1.0
  S  S12  1  0.128  0.128  0.128  1.0
  S  S13  1  0.629  0.629  0.629  1.0
  S  S14  1  0.388  0.867  0.867  1.0
  S  S15  1  0.895  0.363  0.363  1.0
  S  S16  1  0.867  0.388  0.867  1.0
  S  S17  1  0.363  0.895  0.363  1.0
  S  S18  1  0.867  0.867  0.388  1.0
  S  S19  1  0.363  0.363  0.895  1.0
  S  S20  1  0.371  0.371  0.371  1.0
  S  S21  1  0.870  0.870  0.870  1.0
  S  S22  1  0.103  0.637  0.637  1.0
  S  S23  1  0.605  0.138  0.138  1.0
  S  S24  1  0.637  0.103  0.637  1.0
  S  S25  1  0.138  0.605  0.138  1.0
  S  S26  1  0.637  0.637  0.103  1.0
  S  S27  1  0.138  0.138  0.605  1.0
[/CIF]
.
The crystal structure described by Cr8Fe3NiS16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent S(3) and three equivalent S(7) atoms to form CrS6 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Ni(1)S4 tetrahedra, edges with three equivalent Cr(3)S6 octahedra, and edges with three equivalent Cr(4)S6 octahedra. In the second Cr site, Cr(2) is bonded to three equivalent S(4) and three equivalent S(8) atoms to form CrS6 octahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Fe(3)S4 tetrahedra, edges with three equivalent Cr(3)S6 octahedra, and edges with three equivalent Cr(4)S6 octahedra. In the third Cr site, Cr(3) is bonded to one S(2), one S(5), two equivalent S(3), and two equivalent S(8) atoms to form CrS6 octahedra that share  a cornercorner with one Fe(1)S4 tetrahedra,  a cornercorner with one Fe(2)S4 tetrahedra, corners with two equivalent Fe(3)S4 tetrahedra, corners with two equivalent Ni(1)S4 tetrahedra,  an edgeedge with one Cr(1)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, and edges with four equivalent Cr(3)S6 octahedra. In the fourth Cr site, Cr(4) is bonded to one S(1), one S(6), two equivalent S(4), and two equivalent S(7) atoms to form CrS6 octahedra that share  a cornercorner with one Fe(3)S4 tetrahedra,  a cornercorner with one Ni(1)S4 tetrahedra, corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra,  an edgeedge with one Cr(1)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, and edges with four equivalent Cr(4)S6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(2) and three equivalent S(4) atoms to form FeS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra, corners with three equivalent Cr(3)S6 octahedra, and corners with six equivalent Cr(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the second Fe site, Fe(2) is bonded to one S(5) and three equivalent S(7) atoms to form FeS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(3)S6 octahedra, and corners with six equivalent Cr(4)S6 octahedra. The corner-sharing octahedral tilt angles are 58°. In the third Fe site, Fe(3) is bonded to one S(6) and three equivalent S(8) atoms to form FeS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. Ni(1) is bonded to one S(1) and three equivalent S(3) atoms to form NiS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(4) and one Ni(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Cr(3) and one Fe(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(3), and one Ni(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(4), and one Fe(1) atom. In the fifth S site, S(5) is bonded to three equivalent Cr(3) and one Fe(2) atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids. In the sixth S site, S(6) is bonded to three equivalent Cr(4) and one Fe(3) atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids. In the seventh S site, S(7) is bonded to one Cr(1), two equivalent Cr(4), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids. In the eighth S site, S(8) is bonded to one Cr(2), two equivalent Cr(3), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr8Fe3NiS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.112
_cell_length_b   12.112
_cell_length_c   12.112
_cell_angle_alpha   33.656
_cell_angle_beta   33.656
_cell_angle_gamma   33.656
_symmetry_Int_Tables_number   1
_cell_volume   486.156
_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  0.748  0.748  0.748  1.0
  Cr  Cr1  1  0.250  0.250  0.250  1.0
  Cr  Cr2  1  0.999  0.503  0.503  1.0
  Cr  Cr3  1  0.497  0.000  0.000  1.0
  Cr  Cr4  1  0.503  0.999  0.503  1.0
  Cr  Cr5  1  0.000  0.497  0.000  1.0
  Cr  Cr6  1  0.503  0.503  0.999  1.0
  Cr  Cr7  1  0.000  0.000  0.497  1.0
  Fe  Fe8  1  0.563  0.563  0.563  1.0
  Fe  Fe9  1  0.438  0.438  0.438  1.0
  Fe  Fe10  1  0.938  0.938  0.938  1.0
  Ni  Ni11  1  0.062  0.062  0.062  1.0
  S  S12  1  0.128  0.128  0.128  1.0
  S  S13  1  0.629  0.629  0.629  1.0
  S  S14  1  0.388  0.867  0.867  1.0
  S  S15  1  0.895  0.363  0.363  1.0
  S  S16  1  0.867  0.388  0.867  1.0
  S  S17  1  0.363  0.895  0.363  1.0
  S  S18  1  0.867  0.867  0.388  1.0
  S  S19  1  0.363  0.363  0.895  1.0
  S  S20  1  0.371  0.371  0.371  1.0
  S  S21  1  0.870  0.870  0.870  1.0
  S  S22  1  0.103  0.637  0.637  1.0
  S  S23  1  0.605  0.138  0.138  1.0
  S  S24  1  0.637  0.103  0.637  1.0
  S  S25  1  0.138  0.605  0.138  1.0
  S  S26  1  0.637  0.637  0.103  1.0
  S  S27  1  0.138  0.138  0.605  1.0
[/CIF]
.