data_[Li4Bi6Pb2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [C2/m]
_cell_length_a [18.1420]
_cell_length_b [4.2536]
_cell_length_c [8.5463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Bi3PbSe6]
_chemical_formula_sum '[Li4 Bi6 Pb2 Se12]'
_cell_volume [646.6202]
_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
[
  Li  Li0  4  0.1695  0.0000  0.3102  1.0
  Bi  Bi1  4  0.1675  0.0000  0.8267  1.0
  Bi  Bi2  2  0.0000  0.5000  0.5000  1.0
  Pb  Pb3  2  0.0000  0.5000  0.0000  1.0
  Se  Se4  4  0.0080  0.0000  0.2634  1.0
  Se  Se5  4  0.1688  0.5000  0.5944  1.0
  Se  Se6  4  0.1713  0.5000  0.0943  1.0
]