data_[Bi6Pb2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.3331]
_cell_length_b [4.1665]
_cell_length_c [12.4739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Bi3PbSe6]
_chemical_formula_sum '[Bi6 Pb2 Se12]'
_cell_volume [602.8564]
_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
[
  Bi  Bi0  2  0.0931  0.7500  0.1511  1.0
  Bi  Bi1  2  0.1577  0.2500  0.5567  1.0
  Bi  Bi2  2  0.4599  0.7500  0.6935  1.0
  Pb  Pb3  2  0.3118  0.2500  0.9845  1.0
  Se  Se4  2  0.0591  0.7500  0.3869  1.0
  Se  Se5  2  0.0984  0.7500  0.9266  1.0
  Se  Se6  2  0.2518  0.7500  0.7349  1.0
  Se  Se7  2  0.2621  0.2500  0.2116  1.0
  Se  Se8  2  0.3810  0.2500  0.5229  1.0
  Se  Se9  2  0.4811  0.7500  0.1166  1.0
]