data_[Bi1Pb3]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.6608]
_cell_length_b [5.2509]
_cell_length_c [5.2195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [BiPb3]
_chemical_formula_sum '[Bi1 Pb3]'
_cell_volume [127.7381]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.6167  1.0
  Pb  Pb1  1  0.0000  0.0000  0.0514  1.0
  Pb  Pb2  1  0.5000  0.0000  0.5521  1.0
  Pb  Pb3  1  0.5000  0.5000  0.1131  1.0
]