data_[Ba8Pd8]
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
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8162]
_cell_length_b [8.2107]
_cell_length_c [9.3580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaPd]
_chemical_formula_sum '[Ba8 Pd8]'
_cell_volume [523.7241]
_cell_formula_units_Z [8]
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  0.1127  0.6067  0.5290  1.0
  Ba  Ba1  4  0.1455  0.1452  0.3719  1.0
  Pd  Pd2  4  0.0088  0.9607  0.6574  1.0
  Pd  Pd3  4  0.2211  0.2322  0.7145  1.0
]