The crystal structure described by CuS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. Cu(1) is bonded to six equivalent S(1) atoms to form CuS6 octahedra that share corners with twelve equivalent Cu(1)S6 octahedra and corners with six equivalent S(1)Cu3S tetrahedra. The corner-sharing octahedral tilt angles are 67°. S(1) is bonded to three equivalent Cu(1) and one S(1) atom to form SCu3S tetrahedra that share corners with three equivalent Cu(1)S6 octahedra and corners with fifteen equivalent S(1)Cu3S tetrahedra. The corner-sharing octahedral tilt angles are 74°. is represented by the CIF card [CIF]
data_CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.779
_cell_length_b   5.779
_cell_length_c   5.779
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   193.022
_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
  Cu  Cu0  1  0.000  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  S  S4  1  0.101  0.601  0.899  1.0
  S  S5  1  0.899  0.399  0.101  1.0
  S  S6  1  0.399  0.101  0.899  1.0
  S  S7  1  0.899  0.101  0.601  1.0
  S  S8  1  0.601  0.601  0.601  1.0
  S  S9  1  0.399  0.399  0.399  1.0
  S  S10  1  0.101  0.899  0.399  1.0
  S  S11  1  0.601  0.899  0.101  1.0
[/CIF]
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The crystal structure described by CuS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. Cu(1) is bonded to six equivalent S(1) atoms to form CuS6 octahedra that share corners with twelve equivalent Cu(1)S6 octahedra and corners with six equivalent S(1)Cu3S tetrahedra. The corner-sharing octahedral tilt angles are 67°. S(1) is bonded to three equivalent Cu(1) and one S(1) atom to form SCu3S tetrahedra that share corners with three equivalent Cu(1)S6 octahedra and corners with fifteen equivalent S(1)Cu3S tetrahedra. The corner-sharing octahedral tilt angles are 74°. is represented by the CIF card [CIF]
data_CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.779
_cell_length_b   5.779
_cell_length_c   5.779
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   193.022
_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
  Cu  Cu0  1  0.000  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  S  S4  1  0.101  0.601  0.899  1.0
  S  S5  1  0.899  0.399  0.101  1.0
  S  S6  1  0.399  0.101  0.899  1.0
  S  S7  1  0.899  0.101  0.601  1.0
  S  S8  1  0.601  0.601  0.601  1.0
  S  S9  1  0.399  0.399  0.399  1.0
  S  S10  1  0.101  0.899  0.399  1.0
  S  S11  1  0.601  0.899  0.101  1.0
[/CIF]
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