data_[Ba12Pb16]
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 [Cmc2_1]
_cell_length_a [5.2736]
_cell_length_b [12.9238]
_cell_length_c [16.5138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba3Pb4]
_chemical_formula_sum '[Ba12 Pb16]'
_cell_volume [1125.4990]
_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  4  0.0000  0.2126  0.4002  1
  Ba  Ba1  4  0.0000  0.2180  0.1018  1
  Ba  Ba2  4  0.0000  0.4945  0.2535  1
  Pb  Pb3  4  0.0000  0.0617  0.6065  1
  Pb  Pb4  4  0.0000  0.0812  0.9029  1
  Pb  Pb5  4  0.0000  0.2243  0.7485  1
  Pb  Pb6  4  0.0000  0.4758  0.9890  1
]