The material described by CrCuS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Cu(1)S6 octahedra, corners with two equivalent S(1)CrCu2S tetrahedra, and corners with four equivalent S(2)Cr2CuS tetrahedra. The corner-sharing octahedral tilt angles range from 63-67°. Cu(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CuS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, corners with two equivalent S(2)Cr2CuS tetrahedra, and corners with four equivalent S(1)CrCu2S tetrahedra. The corner-sharing octahedral tilt angles range from 65-68°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), two equivalent Cu(1), and one S(1) atom to form distorted SCrCu2S tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra, corners with two equivalent Cu(1)S6 octahedra, corners with seven equivalent S(1)CrCu2S tetrahedra, and corners with eight equivalent S(2)Cr2CuS tetrahedra. The corner-sharing octahedral tilt angles range from 72-77°. In the second S site, S(2) is bonded to two equivalent Cr(1), one Cu(1), and one S(2) atom to form distorted SCr2CuS tetrahedra that share  a cornercorner with one Cu(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with seven equivalent S(2)Cr2CuS tetrahedra, and corners with eight equivalent S(1)CrCu2S tetrahedra. The corner-sharing octahedral tilt angles range from 74-81°. is represented by the CIF file [CIF]
data_CrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.757
_cell_length_b   5.743
_cell_length_c   5.793
_cell_angle_alpha   89.854
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.511
_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  0.000  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.599  0.102  0.111  1.0
  S  S5  1  0.099  0.398  0.889  1.0
  S  S6  1  0.385  0.615  0.402  1.0
  S  S7  1  0.885  0.885  0.598  1.0
  S  S8  1  0.401  0.898  0.889  1.0
  S  S9  1  0.901  0.602  0.111  1.0
  S  S10  1  0.615  0.385  0.598  1.0
  S  S11  1  0.115  0.115  0.402  1.0
[/CIF]
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The material described by CrCuS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Cu(1)S6 octahedra, corners with two equivalent S(1)CrCu2S tetrahedra, and corners with four equivalent S(2)Cr2CuS tetrahedra. The corner-sharing octahedral tilt angles range from 63-67°. Cu(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CuS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, corners with two equivalent S(2)Cr2CuS tetrahedra, and corners with four equivalent S(1)CrCu2S tetrahedra. The corner-sharing octahedral tilt angles range from 65-68°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), two equivalent Cu(1), and one S(1) atom to form distorted SCrCu2S tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra, corners with two equivalent Cu(1)S6 octahedra, corners with seven equivalent S(1)CrCu2S tetrahedra, and corners with eight equivalent S(2)Cr2CuS tetrahedra. The corner-sharing octahedral tilt angles range from 72-77°. In the second S site, S(2) is bonded to two equivalent Cr(1), one Cu(1), and one S(2) atom to form distorted SCr2CuS tetrahedra that share  a cornercorner with one Cu(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with seven equivalent S(2)Cr2CuS tetrahedra, and corners with eight equivalent S(1)CrCu2S tetrahedra. The corner-sharing octahedral tilt angles range from 74-81°. is represented by the CIF file [CIF]
data_CrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.757
_cell_length_b   5.743
_cell_length_c   5.793
_cell_angle_alpha   89.854
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.511
_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  0.000  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.599  0.102  0.111  1.0
  S  S5  1  0.099  0.398  0.889  1.0
  S  S6  1  0.385  0.615  0.402  1.0
  S  S7  1  0.885  0.885  0.598  1.0
  S  S8  1  0.401  0.898  0.889  1.0
  S  S9  1  0.901  0.602  0.111  1.0
  S  S10  1  0.615  0.385  0.598  1.0
  S  S11  1  0.115  0.115  0.402  1.0
[/CIF]
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