data_[Cu6Pb2Se6]
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 [Pc]
_cell_length_a [3.7971]
_cell_length_b [19.5391]
_cell_length_c [15.9942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Cu3PbSe3]
_chemical_formula_sum '[Cu6 Pb2 Se6]'
_cell_volume [1166.3423]
_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  2  0.1442  0.0040  0.7444  1
  Cu  Cu1  2  0.5067  0.0791  0.5413  1
  Cu  Cu2  2  0.5108  0.0747  0.0463  1
  Pb  Pb3  2  0.6543  0.0010  0.8840  1
  Se  Se4  2  0.5873  0.0047  0.6596  1
  Se  Se5  2  0.9526  0.1162  0.4657  1
  Se  Se6  2  0.9582  0.1146  0.9728  1
]