data_[Cu12S12]
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/c]
_cell_length_a [6.6113]
_cell_length_b [19.7153]
_cell_length_c [11.5454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CuS]
_chemical_formula_sum '[Cu12 S12]'
_cell_volume [1332.1354]
_cell_formula_units_Z [12]
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  0.1428  0.4651  0.4552  1
  Cu  Cu1  4  0.3210  0.4701  0.2812  1
  Cu  Cu2  4  0.4272  0.4383  0.9652  1
  S  S3  4  0.1665  0.3804  0.3330  1
  S  S4  4  0.2206  0.4360  0.0688  1
  S  S5  4  0.3540  0.4133  0.7646  1
]