data_[Ba20Pb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.1745]
_cell_length_b [9.1745]
_cell_length_c [17.6648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba5Pb3]
_chemical_formula_sum '[Ba20 Pb12]'
_cell_volume [1486.8676]
_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
[
  Ba  Ba0  16  0.1759  0.3241  0.8578  1.0
  Ba  Ba1  4  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  8  0.1200  0.3800  0.5000  1.0
  Pb  Pb3  4  0.0000  0.0000  0.2500  1.0
]