The material structure described by CuS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. Cu(1) is bonded to six equivalent S(1) atoms to form CuS6 octahedra that share corners with eight equivalent Cu(1)S6 octahedra, corners with six equivalent S(1)Cu3S tetrahedra, and edges with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 64°. 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, corners with thirteen equivalent S(1)Cu3S tetrahedra, and  an edgeedge with one S(1)Cu3S tetrahedra. The corner-sharing octahedral tilt angles range from 69-72°. is represented by the CIF card [CIF]
data_CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.592
_cell_length_b   4.697
_cell_length_c   5.802
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   97.899
_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
  Cu  Cu0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.500  0.328  0.896  1.0
  S  S3  1  0.000  0.172  0.396  1.0
  S  S4  1  1.000  0.828  0.604  1.0
  S  S5  1  0.500  0.672  0.104  1.0
[/CIF]
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The material structure described by CuS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. Cu(1) is bonded to six equivalent S(1) atoms to form CuS6 octahedra that share corners with eight equivalent Cu(1)S6 octahedra, corners with six equivalent S(1)Cu3S tetrahedra, and edges with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 64°. 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, corners with thirteen equivalent S(1)Cu3S tetrahedra, and  an edgeedge with one S(1)Cu3S tetrahedra. The corner-sharing octahedral tilt angles range from 69-72°. is represented by the CIF card [CIF]
data_CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.592
_cell_length_b   4.697
_cell_length_c   5.802
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   97.899
_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
  Cu  Cu0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.500  0.328  0.896  1.0
  S  S3  1  0.000  0.172  0.396  1.0
  S  S4  1  1.000  0.828  0.604  1.0
  S  S5  1  0.500  0.672  0.104  1.0
[/CIF]
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