data_[Cu4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2708]
_cell_length_b [6.8312]
_cell_length_c [7.5059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CuS2]
_chemical_formula_sum '[Cu4 S8]'
_cell_volume [218.0188]
_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  2  0.0369  0.7500  0.6723  1.0
  Cu  Cu1  2  0.5000  0.0000  0.0000  1.0
  S  S2  4  0.3894  0.0109  0.7012  1.0
  S  S3  2  0.0926  0.2500  0.6369  1.0
  S  S4  2  0.1908  0.2500  0.0667  1.0
]