The crystal structure described by Cr8MnCu3S16 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 Mn(1)S4 tetrahedra, corners with three equivalent Cu(2)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 Cu(1)S4 tetrahedra, corners with three equivalent Cu(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 Cu(1)S4 tetrahedra,  a cornercorner with one Cu(2)S4 tetrahedra, corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent Cu(3)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 Mn(1)S4 tetrahedra,  a cornercorner with one Cu(3)S4 tetrahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(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. Mn(1) is bonded to one S(1) and three equivalent S(3) atoms to form MnS4 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 58-59°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(2) and three equivalent S(4) atoms to form CuS4 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 57-59°. In the second Cu site, Cu(2) is bonded to one S(5) and three equivalent S(7) atoms to form CuS4 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 range from 56-57°. In the third Cu site, Cu(3) is bonded to one S(6) and three equivalent S(8) atoms to form CuS4 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°. There are eight inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cr(4) and one Mn(1) atom to form distorted SMnCr3 trigonal pyramids that share corners with three equivalent S(6)Cr3Cu trigonal pyramids, corners with three equivalent S(3)MnCr3 trigonal pyramids, and edges with three equivalent S(4)Cr3Cu trigonal pyramids. In the second S site, S(2) is bonded to three equivalent Cr(3) and one Cu(1) atom to form distorted SCr3Cu trigonal pyramids that share corners with three equivalent S(4)Cr3Cu trigonal pyramids and edges with three equivalent S(3)MnCr3 trigonal pyramids. In the third S site, S(3) is bonded to one Cr(1), two equivalent Cr(3), and one Mn(1) atom to form distorted SMnCr3 trigonal pyramids that share  a cornercorner with one S(1)MnCr3 trigonal pyramid, corners with two equivalent S(3)MnCr3 trigonal pyramids,  an edgeedge with one S(2)Cr3Cu trigonal pyramid, and edges with two equivalent S(3)MnCr3 trigonal pyramids. In the fourth S site, S(4) is bonded to one Cr(2), two equivalent Cr(4), and one Cu(1) atom to form distorted SCr3Cu trigonal pyramids that share  a cornercorner with one S(2)Cr3Cu trigonal pyramid, corners with two equivalent S(4)Cr3Cu trigonal pyramids, corners with two equivalent S(6)Cr3Cu trigonal pyramids,  an edgeedge with one S(1)MnCr3 trigonal pyramid, and edges with two equivalent S(4)Cr3Cu trigonal pyramids. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to three equivalent Cr(3) and one Cu(2) atom. In the sixth S site, S(6) is bonded to three equivalent Cr(4) and one Cu(3) atom to form distorted SCr3Cu trigonal pyramids that share corners with three equivalent S(1)MnCr3 trigonal pyramids and corners with six equivalent S(4)Cr3Cu trigonal pyramids. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(4), and one Cu(2) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(3), and one Cu(3) atom. is represented by the CIF card [CIF]
data_MnCr8Cu3S16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.126
_cell_length_b   12.126
_cell_length_c   12.126
_cell_angle_alpha   33.670
_cell_angle_beta   33.670
_cell_angle_gamma   33.670
_symmetry_Int_Tables_number   1
_cell_volume   488.196
_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
  Mn  Mn0  1  0.062  0.062  0.062  1.0
  Cr  Cr1  1  0.752  0.752  0.752  1.0
  Cr  Cr2  1  0.250  0.250  0.250  1.0
  Cr  Cr3  1  0.004  0.497  0.497  1.0
  Cr  Cr4  1  0.504  0.999  0.999  1.0
  Cr  Cr5  1  0.497  0.004  0.497  1.0
  Cr  Cr6  1  0.999  0.504  0.999  1.0
  Cr  Cr7  1  0.497  0.497  0.004  1.0
  Cr  Cr8  1  0.999  0.999  0.504  1.0
  Cu  Cu9  1  0.562  0.562  0.562  1.0
  Cu  Cu10  1  0.438  0.438  0.438  1.0
  Cu  Cu11  1  0.938  0.938  0.938  1.0
  S  S12  1  0.130  0.130  0.130  1.0
  S  S13  1  0.629  0.629  0.629  1.0
  S  S14  1  0.399  0.860  0.860  1.0
  S  S15  1  0.895  0.363  0.363  1.0
  S  S16  1  0.860  0.399  0.860  1.0
  S  S17  1  0.363  0.895  0.363  1.0
  S  S18  1  0.860  0.860  0.399  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  0.871  0.871  0.871  1.0
  S  S22  1  0.105  0.637  0.637  1.0
  S  S23  1  0.605  0.137  0.137  1.0
  S  S24  1  0.637  0.105  0.637  1.0
  S  S25  1  0.137  0.605  0.137  1.0
  S  S26  1  0.637  0.637  0.105  1.0
  S  S27  1  0.137  0.137  0.605  1.0
[/CIF]
.
The crystal structure described by Cr8MnCu3S16 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 Mn(1)S4 tetrahedra, corners with three equivalent Cu(2)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 Cu(1)S4 tetrahedra, corners with three equivalent Cu(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 Cu(1)S4 tetrahedra,  a cornercorner with one Cu(2)S4 tetrahedra, corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent Cu(3)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 Mn(1)S4 tetrahedra,  a cornercorner with one Cu(3)S4 tetrahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(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. Mn(1) is bonded to one S(1) and three equivalent S(3) atoms to form MnS4 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 58-59°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(2) and three equivalent S(4) atoms to form CuS4 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 57-59°. In the second Cu site, Cu(2) is bonded to one S(5) and three equivalent S(7) atoms to form CuS4 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 range from 56-57°. In the third Cu site, Cu(3) is bonded to one S(6) and three equivalent S(8) atoms to form CuS4 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°. There are eight inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cr(4) and one Mn(1) atom to form distorted SMnCr3 trigonal pyramids that share corners with three equivalent S(6)Cr3Cu trigonal pyramids, corners with three equivalent S(3)MnCr3 trigonal pyramids, and edges with three equivalent S(4)Cr3Cu trigonal pyramids. In the second S site, S(2) is bonded to three equivalent Cr(3) and one Cu(1) atom to form distorted SCr3Cu trigonal pyramids that share corners with three equivalent S(4)Cr3Cu trigonal pyramids and edges with three equivalent S(3)MnCr3 trigonal pyramids. In the third S site, S(3) is bonded to one Cr(1), two equivalent Cr(3), and one Mn(1) atom to form distorted SMnCr3 trigonal pyramids that share  a cornercorner with one S(1)MnCr3 trigonal pyramid, corners with two equivalent S(3)MnCr3 trigonal pyramids,  an edgeedge with one S(2)Cr3Cu trigonal pyramid, and edges with two equivalent S(3)MnCr3 trigonal pyramids. In the fourth S site, S(4) is bonded to one Cr(2), two equivalent Cr(4), and one Cu(1) atom to form distorted SCr3Cu trigonal pyramids that share  a cornercorner with one S(2)Cr3Cu trigonal pyramid, corners with two equivalent S(4)Cr3Cu trigonal pyramids, corners with two equivalent S(6)Cr3Cu trigonal pyramids,  an edgeedge with one S(1)MnCr3 trigonal pyramid, and edges with two equivalent S(4)Cr3Cu trigonal pyramids. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to three equivalent Cr(3) and one Cu(2) atom. In the sixth S site, S(6) is bonded to three equivalent Cr(4) and one Cu(3) atom to form distorted SCr3Cu trigonal pyramids that share corners with three equivalent S(1)MnCr3 trigonal pyramids and corners with six equivalent S(4)Cr3Cu trigonal pyramids. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(4), and one Cu(2) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(3), and one Cu(3) atom. is represented by the CIF card [CIF]
data_MnCr8Cu3S16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.126
_cell_length_b   12.126
_cell_length_c   12.126
_cell_angle_alpha   33.670
_cell_angle_beta   33.670
_cell_angle_gamma   33.670
_symmetry_Int_Tables_number   1
_cell_volume   488.196
_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
  Mn  Mn0  1  0.062  0.062  0.062  1.0
  Cr  Cr1  1  0.752  0.752  0.752  1.0
  Cr  Cr2  1  0.250  0.250  0.250  1.0
  Cr  Cr3  1  0.004  0.497  0.497  1.0
  Cr  Cr4  1  0.504  0.999  0.999  1.0
  Cr  Cr5  1  0.497  0.004  0.497  1.0
  Cr  Cr6  1  0.999  0.504  0.999  1.0
  Cr  Cr7  1  0.497  0.497  0.004  1.0
  Cr  Cr8  1  0.999  0.999  0.504  1.0
  Cu  Cu9  1  0.562  0.562  0.562  1.0
  Cu  Cu10  1  0.438  0.438  0.438  1.0
  Cu  Cu11  1  0.938  0.938  0.938  1.0
  S  S12  1  0.130  0.130  0.130  1.0
  S  S13  1  0.629  0.629  0.629  1.0
  S  S14  1  0.399  0.860  0.860  1.0
  S  S15  1  0.895  0.363  0.363  1.0
  S  S16  1  0.860  0.399  0.860  1.0
  S  S17  1  0.363  0.895  0.363  1.0
  S  S18  1  0.860  0.860  0.399  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  0.871  0.871  0.871  1.0
  S  S22  1  0.105  0.637  0.637  1.0
  S  S23  1  0.605  0.137  0.137  1.0
  S  S24  1  0.637  0.105  0.637  1.0
  S  S25  1  0.137  0.605  0.137  1.0
  S  S26  1  0.637  0.637  0.105  1.0
  S  S27  1  0.137  0.137  0.605  1.0
[/CIF]
.