The material structure described by Ni3CuS8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. Ni(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NiS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with eight equivalent Ni(1)S6 octahedra, corners with two equivalent S(1)Ni3S tetrahedra, and corners with four equivalent S(2)CuNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 64-68°. Cu(1) is bonded to six equivalent S(2) atoms to form CuS6 octahedra that share corners with twelve equivalent Ni(1)S6 octahedra and corners with six equivalent S(2)CuNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 67-68°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ni(1) and one S(1) atom to form SNi3S tetrahedra that share corners with three equivalent Ni(1)S6 octahedra, corners with three equivalent S(1)Ni3S tetrahedra, and corners with twelve equivalent S(2)CuNi2S tetrahedra. The corner-sharing octahedral tilt angles are 76°. In the second S site, S(2) is bonded to two equivalent Ni(1), one Cu(1), and one S(2) atom to form distorted SCuNi2S tetrahedra that share  a cornercorner with one Cu(1)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, corners with four equivalent S(1)Ni3S tetrahedra, and corners with eleven equivalent S(2)CuNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 73-79°. is represented by the CIF file [CIF]
data_CuNi3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.676
_cell_length_b   5.676
_cell_length_c   5.676
_cell_angle_alpha   90.442
_cell_angle_beta   90.442
_cell_angle_gamma   90.442
_symmetry_Int_Tables_number   1
_cell_volume   182.859
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.394  0.394  0.394  1.0
  S  S5  1  0.597  0.890  0.109  1.0
  S  S6  1  0.109  0.597  0.890  1.0
  S  S7  1  0.890  0.109  0.597  1.0
  S  S8  1  0.606  0.606  0.606  1.0
  S  S9  1  0.403  0.110  0.891  1.0
  S  S10  1  0.891  0.403  0.110  1.0
  S  S11  1  0.110  0.891  0.403  1.0
[/CIF]
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The material structure described by Ni3CuS8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. Ni(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NiS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with eight equivalent Ni(1)S6 octahedra, corners with two equivalent S(1)Ni3S tetrahedra, and corners with four equivalent S(2)CuNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 64-68°. Cu(1) is bonded to six equivalent S(2) atoms to form CuS6 octahedra that share corners with twelve equivalent Ni(1)S6 octahedra and corners with six equivalent S(2)CuNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 67-68°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ni(1) and one S(1) atom to form SNi3S tetrahedra that share corners with three equivalent Ni(1)S6 octahedra, corners with three equivalent S(1)Ni3S tetrahedra, and corners with twelve equivalent S(2)CuNi2S tetrahedra. The corner-sharing octahedral tilt angles are 76°. In the second S site, S(2) is bonded to two equivalent Ni(1), one Cu(1), and one S(2) atom to form distorted SCuNi2S tetrahedra that share  a cornercorner with one Cu(1)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, corners with four equivalent S(1)Ni3S tetrahedra, and corners with eleven equivalent S(2)CuNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 73-79°. is represented by the CIF file [CIF]
data_CuNi3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.676
_cell_length_b   5.676
_cell_length_c   5.676
_cell_angle_alpha   90.442
_cell_angle_beta   90.442
_cell_angle_gamma   90.442
_symmetry_Int_Tables_number   1
_cell_volume   182.859
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.394  0.394  0.394  1.0
  S  S5  1  0.597  0.890  0.109  1.0
  S  S6  1  0.109  0.597  0.890  1.0
  S  S7  1  0.890  0.109  0.597  1.0
  S  S8  1  0.606  0.606  0.606  1.0
  S  S9  1  0.403  0.110  0.891  1.0
  S  S10  1  0.891  0.403  0.110  1.0
  S  S11  1  0.110  0.891  0.403  1.0
[/CIF]
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