data_[Cu4S4]
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 [Cm]
_cell_length_a [6.8305]
_cell_length_b [3.4540]
_cell_length_c [5.8266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuS]
_chemical_formula_sum '[Cu4 S4]'
_cell_volume [134.9426]
_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  0.1195  0.0000  0.9040  1.0
  Cu  Cu1  2  0.3338  0.5000  0.4597  1.0
  S  S2  2  0.1353  0.0000  0.2877  1.0
  S  S3  2  0.4027  0.0000  0.7549  1.0
]