data_[Ba8In20Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [11.7302]
_cell_length_b [13.7139]
_cell_length_c [6.9339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2In5Au3]
_chemical_formula_sum '[Ba8 In20 Au12]'
_cell_volume [1115.4280]
_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  0.2468  0.1266  0.5000  1
  In  In1  8  0.0000  0.2578  0.2500  1
  In  In2  8  0.1317  0.1179  0.0000  1
  In  In3  4  0.0000  0.5000  0.2500  1
  Au  Au4  8  0.1321  0.3785  0.5000  1
  Au  Au5  4  0.0000  0.0000  0.2500  1
]