The material described by CuCr2S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. In the second Cr site, Cr(2) is bonded to one S(4), two equivalent S(1), and three equivalent S(3) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. Cu(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), two equivalent Cr(2), and one Cu(1) atom to form SCr3Cu tetrahedra that share corners with two equivalent S(1)Cr3Cu tetrahedra, corners with six equivalent S(3)Cr3Cu2 trigonal bipyramids, and  an edgeedge with one S(3)Cr3Cu2 trigonal bipyramid. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Cr(1) and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded to three equivalent Cr(2) and two equivalent Cu(1) atoms to form distorted SCr3Cu2 trigonal bipyramids that share corners with six equivalent S(1)Cr3Cu tetrahedra,  an edgeedge with one S(1)Cr3Cu tetrahedra, and edges with four equivalent S(3)Cr3Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Cr(2), two equivalent Cr(1), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Cr2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.427
_cell_length_b   10.758
_cell_length_c   12.238
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   451.143
_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  0.250  0.047  0.124  1.0
  Cr  Cr1  1  0.750  0.953  0.876  1.0
  Cr  Cr2  1  0.750  0.453  0.624  1.0
  Cr  Cr3  1  0.250  0.547  0.376  1.0
  Cr  Cr4  1  0.250  0.102  0.587  1.0
  Cr  Cr5  1  0.750  0.898  0.413  1.0
  Cr  Cr6  1  0.750  0.398  0.087  1.0
  Cr  Cr7  1  0.250  0.602  0.913  1.0
  Cu  Cu8  1  0.250  0.265  0.339  1.0
  Cu  Cu9  1  0.750  0.735  0.661  1.0
  Cu  Cu10  1  0.750  0.235  0.839  1.0
  Cu  Cu11  1  0.250  0.765  0.161  1.0
  S  S12  1  0.750  0.071  0.715  1.0
  S  S13  1  0.250  0.929  0.285  1.0
  S  S14  1  0.250  0.429  0.215  1.0
  S  S15  1  0.750  0.571  0.785  1.0
  S  S16  1  0.250  0.095  0.937  1.0
  S  S17  1  0.750  0.905  0.063  1.0
  S  S18  1  0.750  0.405  0.437  1.0
  S  S19  1  0.250  0.595  0.563  1.0
  S  S20  1  0.750  0.117  0.450  1.0
  S  S21  1  0.250  0.883  0.550  1.0
  S  S22  1  0.250  0.383  0.950  1.0
  S  S23  1  0.750  0.617  0.050  1.0
  S  S24  1  0.750  0.187  0.164  1.0
  S  S25  1  0.250  0.813  0.836  1.0
  S  S26  1  0.250  0.313  0.664  1.0
  S  S27  1  0.750  0.687  0.336  1.0
[/CIF]
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The material described by CuCr2S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. In the second Cr site, Cr(2) is bonded to one S(4), two equivalent S(1), and three equivalent S(3) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. Cu(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), two equivalent Cr(2), and one Cu(1) atom to form SCr3Cu tetrahedra that share corners with two equivalent S(1)Cr3Cu tetrahedra, corners with six equivalent S(3)Cr3Cu2 trigonal bipyramids, and  an edgeedge with one S(3)Cr3Cu2 trigonal bipyramid. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Cr(1) and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded to three equivalent Cr(2) and two equivalent Cu(1) atoms to form distorted SCr3Cu2 trigonal bipyramids that share corners with six equivalent S(1)Cr3Cu tetrahedra,  an edgeedge with one S(1)Cr3Cu tetrahedra, and edges with four equivalent S(3)Cr3Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Cr(2), two equivalent Cr(1), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Cr2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.427
_cell_length_b   10.758
_cell_length_c   12.238
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   451.143
_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  0.250  0.047  0.124  1.0
  Cr  Cr1  1  0.750  0.953  0.876  1.0
  Cr  Cr2  1  0.750  0.453  0.624  1.0
  Cr  Cr3  1  0.250  0.547  0.376  1.0
  Cr  Cr4  1  0.250  0.102  0.587  1.0
  Cr  Cr5  1  0.750  0.898  0.413  1.0
  Cr  Cr6  1  0.750  0.398  0.087  1.0
  Cr  Cr7  1  0.250  0.602  0.913  1.0
  Cu  Cu8  1  0.250  0.265  0.339  1.0
  Cu  Cu9  1  0.750  0.735  0.661  1.0
  Cu  Cu10  1  0.750  0.235  0.839  1.0
  Cu  Cu11  1  0.250  0.765  0.161  1.0
  S  S12  1  0.750  0.071  0.715  1.0
  S  S13  1  0.250  0.929  0.285  1.0
  S  S14  1  0.250  0.429  0.215  1.0
  S  S15  1  0.750  0.571  0.785  1.0
  S  S16  1  0.250  0.095  0.937  1.0
  S  S17  1  0.750  0.905  0.063  1.0
  S  S18  1  0.750  0.405  0.437  1.0
  S  S19  1  0.250  0.595  0.563  1.0
  S  S20  1  0.750  0.117  0.450  1.0
  S  S21  1  0.250  0.883  0.550  1.0
  S  S22  1  0.250  0.383  0.950  1.0
  S  S23  1  0.750  0.617  0.050  1.0
  S  S24  1  0.750  0.187  0.164  1.0
  S  S25  1  0.250  0.813  0.836  1.0
  S  S26  1  0.250  0.313  0.664  1.0
  S  S27  1  0.750  0.687  0.336  1.0
[/CIF]
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