data_[Bi2Pb4Se6]
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 [Immm]
_cell_length_a [4.4086]
_cell_length_b [6.2478]
_cell_length_c [13.0565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BiPb2Se3]
_chemical_formula_sum '[Bi2 Pb4 Se6]'
_cell_volume [359.6290]
_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  0.0000  0.5000  0.5000  1.0
  Pb  Pb1  4  0.0000  0.5000  0.1654  1.0
  Se  Se2  4  0.0000  0.0000  0.1591  1.0
  Se  Se3  2  0.0000  0.0000  0.5000  1.0
]