data_[Ba8Li20Pd16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.0932]
_cell_length_b [10.3859]
_cell_length_c [14.9893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ba2Li5Pd4]
_chemical_formula_sum '[Ba8 Li20 Pd16]'
_cell_volume [948.5687]
_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  0.0000  0.1508  1
  Li  Li1  8  0.2500  0.2500  0.0000  1
  Li  Li2  8  0.2500  0.2500  0.2500  1
  Li  Li3  4  0.0000  0.0000  0.5000  1
  Pd  Pd4  16  0.0000  0.1390  0.3656  1
]