The material described by CuCrS2 crystallizes in the trigonal R3m space group. Cr(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to one S(2) and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cr(1) and three equivalent Cu(1) atoms to form distorted edge-sharing SCr3Cu3 pentagonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Cr(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_CrCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.695
_cell_length_b   6.695
_cell_length_c   6.695
_cell_angle_alpha   28.357
_cell_angle_beta   28.357
_cell_angle_gamma   28.357
_symmetry_Int_Tables_number   1
_cell_volume   59.812
_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  0.858  0.858  0.858  1.0
  Cu  Cu1  1  0.006  0.006  0.006  1.0
  S  S2  1  0.267  0.267  0.267  1.0
  S  S3  1  0.120  0.120  0.120  1.0
[/CIF]
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The material described by CuCrS2 crystallizes in the trigonal R3m space group. Cr(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to one S(2) and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cr(1) and three equivalent Cu(1) atoms to form distorted edge-sharing SCr3Cu3 pentagonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Cr(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_CrCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.695
_cell_length_b   6.695
_cell_length_c   6.695
_cell_angle_alpha   28.357
_cell_angle_beta   28.357
_cell_angle_gamma   28.357
_symmetry_Int_Tables_number   1
_cell_volume   59.812
_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  0.858  0.858  0.858  1.0
  Cu  Cu1  1  0.006  0.006  0.006  1.0
  S  S2  1  0.267  0.267  0.267  1.0
  S  S3  1  0.120  0.120  0.120  1.0
[/CIF]
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