The structure described by Cr2Cu(SeS)2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. Cr(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form CrSe3S3 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)Se4 tetrahedra, and edges with six equivalent Cr(1)Se3S3 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with twelve equivalent Cr(1)Se3S3 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second Cu site, Cu(2) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with twelve equivalent Cr(1)Se3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. Se(1) is bonded to three equivalent Cr(1) and one Cu(2) atom to form a mixture of distorted edge and corner-sharing SeCr3Cu tetrahedra. S(1) 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_Cr2Cu(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.172
_cell_length_b   7.172
_cell_length_c   7.172
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   260.867
_cell_formula_units_Z   2
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  0.646  0.118  0.118  1.0
  Cr  Cr1  1  0.118  0.646  0.118  1.0
  Cr  Cr2  1  0.118  0.118  0.646  1.0
  Cr  Cr3  1  0.118  0.118  0.118  1.0
  Cu  Cu4  1  0.750  0.750  0.750  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Se  Se6  1  0.901  0.366  0.366  1.0
  Se  Se7  1  0.366  0.901  0.366  1.0
  Se  Se8  1  0.366  0.366  0.901  1.0
  Se  Se9  1  0.366  0.366  0.366  1.0
  S  S10  1  0.353  0.882  0.882  1.0
  S  S11  1  0.882  0.353  0.882  1.0
  S  S12  1  0.882  0.882  0.353  1.0
  S  S13  1  0.882  0.882  0.882  1.0
[/CIF]
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The structure described by Cr2Cu(SeS)2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. Cr(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form CrSe3S3 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)Se4 tetrahedra, and edges with six equivalent Cr(1)Se3S3 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with twelve equivalent Cr(1)Se3S3 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second Cu site, Cu(2) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with twelve equivalent Cr(1)Se3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. Se(1) is bonded to three equivalent Cr(1) and one Cu(2) atom to form a mixture of distorted edge and corner-sharing SeCr3Cu tetrahedra. S(1) 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_Cr2Cu(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.172
_cell_length_b   7.172
_cell_length_c   7.172
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   260.867
_cell_formula_units_Z   2
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  0.646  0.118  0.118  1.0
  Cr  Cr1  1  0.118  0.646  0.118  1.0
  Cr  Cr2  1  0.118  0.118  0.646  1.0
  Cr  Cr3  1  0.118  0.118  0.118  1.0
  Cu  Cu4  1  0.750  0.750  0.750  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Se  Se6  1  0.901  0.366  0.366  1.0
  Se  Se7  1  0.366  0.901  0.366  1.0
  Se  Se8  1  0.366  0.366  0.901  1.0
  Se  Se9  1  0.366  0.366  0.366  1.0
  S  S10  1  0.353  0.882  0.882  1.0
  S  S11  1  0.882  0.353  0.882  1.0
  S  S12  1  0.882  0.882  0.353  1.0
  S  S13  1  0.882  0.882  0.882  1.0
[/CIF]
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