data_[Ba12Al4Pb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0014]
_cell_length_b [5.2121]
_cell_length_c [16.7211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3AlPb3]
_chemical_formula_sum '[Ba12 Al4 Pb12]'
_cell_volume [1064.5618]
_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  0.0233  0.5000  0.3874  1
  Ba  Ba1  4  0.0996  0.5000  0.9211  1
  Ba  Ba2  4  0.2354  0.5000  0.2341  1
  Al  Al3  4  0.2234  0.0000  0.3912  1
  Pb  Pb4  4  0.0274  0.0000  0.2363  1
  Pb  Pb5  4  0.1117  0.0000  0.0779  1
  Pb  Pb6  4  0.1607  0.0000  0.5445  1
]