data_[Ba8Pd16Pb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pd  2.2000  1.4000  0.8462
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.7796]
_cell_length_b [17.5624]
_cell_length_c [7.7179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba2Pd4Pb3]
_chemical_formula_sum '[Ba8 Pd16 Pb12]'
_cell_volume [918.9393]
_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  8  0.0000  0.1015  0.5836  1.0
  Pd  Pd1  8  0.0000  0.1660  0.9943  1.0
  Pd  Pd2  8  0.2500  0.0734  0.2500  1.0
  Pb  Pb3  8  0.2500  0.2369  0.2500  1.0
  Pb  Pb4  4  0.0000  0.0000  0.0000  1.0
]