data_[Pb12Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [11.2473]
_cell_length_b [12.7771]
_cell_length_c [18.4872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [PbSe]
_chemical_formula_sum '[Pb12 Se12]'
_cell_volume [2656.7708]
_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
[
  Pb  Pb0  4  0.0644  0.1238  0.5255  1
  Pb  Pb1  4  0.1061  0.3829  0.4636  1
  Pb  Pb2  4  0.2100  0.6782  0.4135  1
  Se  Se3  4  0.0257  0.3184  0.6021  1
  Se  Se4  4  0.1458  0.8888  0.4367  1
  Se  Se5  4  0.1589  0.6084  0.5586  1
]