data_[Cu6S6]
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 [Pmn2_1]
_cell_length_a [10.8647]
_cell_length_b [3.8450]
_cell_length_c [4.7360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CuS]
_chemical_formula_sum '[Cu6 S6]'
_cell_volume [197.8435]
_cell_formula_units_Z [6]
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  4  0.1874  0.1794  0.2747  1.0
  Cu  Cu1  2  0.0000  0.4152  0.5707  1.0
  S  S2  4  0.1852  0.3443  0.7884  1.0
  S  S3  2  0.0000  0.9088  0.3051  1.0
]