data_[Cu8Se2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.3391]
_cell_length_b [6.3212]
_cell_length_c [6.3413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cu4SeS3]
_chemical_formula_sum '[Cu8 Se2 S6]'
_cell_volume [294.1903]
_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  4  0.2387  0.6585  0.6396  1.0
  Cu  Cu1  2  0.0000  0.1640  0.6184  1.0
  Cu  Cu2  2  0.0000  0.8142  0.1397  1.0
  Se  Se3  2  0.0000  0.1650  0.9950  1.0
  S  S4  4  0.2496  0.3321  0.4945  1.0
  S  S5  2  0.0000  0.8291  0.4939  1.0
]