The structure described by CuCr2S4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form CrS6 octahedra that share corners with three equivalent Cu(1)S6 pentagonal pyramids, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Cr(2)S6 octahedra, and  an edgeedge with one Cu(1)S6 pentagonal pyramid. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and edges with two equivalent Cu(1)S6 pentagonal pyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted CuS6 pentagonal pyramids that share corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cr(2), two equivalent Cr(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing SCr3Cu2 trigonal bipyramids. 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 Cu(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(2), and one Cu(2) atom. is represented by the CIF file [CIF]
data_Cr2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.890
_cell_length_b   6.825
_cell_length_c   12.037
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   483.854
_cell_formula_units_Z   4
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  0.987  0.000  0.244  1.0
  Cr  Cr1  1  0.987  0.000  0.756  1.0
  Cr  Cr2  1  0.013  0.500  0.256  1.0
  Cr  Cr3  1  0.013  0.500  0.744  1.0
  Cr  Cr4  1  0.500  0.250  0.250  1.0
  Cr  Cr5  1  0.500  0.750  0.750  1.0
  Cr  Cr6  1  0.500  0.750  0.250  1.0
  Cr  Cr7  1  0.500  0.250  0.750  1.0
  Cu  Cu8  1  0.357  0.000  0.000  1.0
  Cu  Cu9  1  0.643  0.500  0.500  1.0
  Cu  Cu10  1  0.037  0.000  0.500  1.0
  Cu  Cu11  1  0.963  0.500  0.000  1.0
  S  S12  1  0.835  0.253  0.364  1.0
  S  S13  1  0.835  0.747  0.636  1.0
  S  S14  1  0.165  0.753  0.136  1.0
  S  S15  1  0.165  0.247  0.864  1.0
  S  S16  1  0.165  0.247  0.136  1.0
  S  S17  1  0.165  0.753  0.864  1.0
  S  S18  1  0.835  0.747  0.364  1.0
  S  S19  1  0.835  0.253  0.636  1.0
  S  S20  1  0.650  0.000  0.138  1.0
  S  S21  1  0.650  0.000  0.862  1.0
  S  S22  1  0.350  0.500  0.362  1.0
  S  S23  1  0.350  0.500  0.638  1.0
  S  S24  1  0.321  0.000  0.357  1.0
  S  S25  1  0.321  0.000  0.643  1.0
  S  S26  1  0.679  0.500  0.143  1.0
  S  S27  1  0.679  0.500  0.857  1.0
[/CIF]
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The structure described by CuCr2S4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form CrS6 octahedra that share corners with three equivalent Cu(1)S6 pentagonal pyramids, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Cr(2)S6 octahedra, and  an edgeedge with one Cu(1)S6 pentagonal pyramid. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and edges with two equivalent Cu(1)S6 pentagonal pyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted CuS6 pentagonal pyramids that share corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cr(2), two equivalent Cr(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing SCr3Cu2 trigonal bipyramids. 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 Cu(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(2), and one Cu(2) atom. is represented by the CIF file [CIF]
data_Cr2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.890
_cell_length_b   6.825
_cell_length_c   12.037
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   483.854
_cell_formula_units_Z   4
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  0.987  0.000  0.244  1.0
  Cr  Cr1  1  0.987  0.000  0.756  1.0
  Cr  Cr2  1  0.013  0.500  0.256  1.0
  Cr  Cr3  1  0.013  0.500  0.744  1.0
  Cr  Cr4  1  0.500  0.250  0.250  1.0
  Cr  Cr5  1  0.500  0.750  0.750  1.0
  Cr  Cr6  1  0.500  0.750  0.250  1.0
  Cr  Cr7  1  0.500  0.250  0.750  1.0
  Cu  Cu8  1  0.357  0.000  0.000  1.0
  Cu  Cu9  1  0.643  0.500  0.500  1.0
  Cu  Cu10  1  0.037  0.000  0.500  1.0
  Cu  Cu11  1  0.963  0.500  0.000  1.0
  S  S12  1  0.835  0.253  0.364  1.0
  S  S13  1  0.835  0.747  0.636  1.0
  S  S14  1  0.165  0.753  0.136  1.0
  S  S15  1  0.165  0.247  0.864  1.0
  S  S16  1  0.165  0.247  0.136  1.0
  S  S17  1  0.165  0.753  0.864  1.0
  S  S18  1  0.835  0.747  0.364  1.0
  S  S19  1  0.835  0.253  0.636  1.0
  S  S20  1  0.650  0.000  0.138  1.0
  S  S21  1  0.650  0.000  0.862  1.0
  S  S22  1  0.350  0.500  0.362  1.0
  S  S23  1  0.350  0.500  0.638  1.0
  S  S24  1  0.321  0.000  0.357  1.0
  S  S25  1  0.321  0.000  0.643  1.0
  S  S26  1  0.679  0.500  0.143  1.0
  S  S27  1  0.679  0.500  0.857  1.0
[/CIF]
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