data_[Bi8Pb4Se16]
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 [Cmcm]
_cell_length_a [4.2078]
_cell_length_b [13.8987]
_cell_length_c [14.4386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Bi2PbSe4]
_chemical_formula_sum '[Bi8 Pb4 Se16]'
_cell_volume [844.4032]
_cell_formula_units_Z [4]
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  8  0.0000  0.1383  0.0648  1
  Pb  Pb1  4  0.0000  0.4036  0.2500  1
  Se  Se2  8  0.0000  0.2266  0.6190  1
  Se  Se3  4  0.0000  0.0475  0.2500  1
  Se  Se4  4  0.0000  0.5000  0.0000  1
]