data_[Cu8Pb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.2202]
_cell_length_b [12.4225]
_cell_length_c [7.1662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu2PbSe3]
_chemical_formula_sum '[Cu8 Pb4 Se12]'
_cell_volume [605.0719]
_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  4  0.1240  0.0802  0.8849  1.0
  Cu  Cu1  4  0.1351  0.2442  0.3805  1.0
  Pb  Pb2  4  0.1406  0.4069  0.8952  1.0
  Se  Se3  4  0.0519  0.0833  0.5275  1.0
  Se  Se4  4  0.4791  0.1029  0.9797  1.0
  Se  Se5  4  0.4883  0.2731  0.5223  1.0
]