data_[Ba8As20Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [10.6107]
_cell_length_b [12.5688]
_cell_length_c [6.6931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2As5Pd3]
_chemical_formula_sum '[Ba8 As20 Pd12]'
_cell_volume [892.6172]
_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  0.2386  0.3733  0.5000  1.0
  As  As1  8  0.0000  0.2302  0.2500  1.0
  As  As2  8  0.1441  0.1105  0.5000  1.0
  As  As3  4  0.0000  0.5000  0.2500  1.0
  Pd  Pd4  8  0.1036  0.3648  0.0000  1.0
  Pd  Pd5  4  0.0000  0.0000  0.2500  1.0
]