data_[Ba8Sn20Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [11.4096]
_cell_length_b [13.5720]
_cell_length_c [6.7633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2Sn5Pd3]
_chemical_formula_sum '[Ba8 Sn20 Pd12]'
_cell_volume [1047.3035]
_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  0.2413  0.3655  0.5000  1.0
  Sn  Sn1  8  0.0000  0.2424  0.2500  1.0
  Sn  Sn2  8  0.1471  0.1011  0.5000  1.0
  Sn  Sn3  4  0.0000  0.5000  0.2500  1.0
  Pd  Pd4  8  0.1147  0.3703  0.0000  1.0
  Pd  Pd5  4  0.0000  0.0000  0.2500  1.0
]