data_[Ba4Ga8Au40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.5387]
_cell_length_b [12.7257]
_cell_length_c [14.9930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ba(GaAu5)2]
_chemical_formula_sum '[Ba4 Ga8 Au40]'
_cell_volume [1056.7530]
_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  4  0.0000  0.0000  0.0000  1.0
  Ga  Ga1  8  0.2500  0.0000  0.2500  1.0
  Au  Au2  16  0.0000  0.1135  0.3778  1.0
  Au  Au3  16  0.0000  0.1672  0.1753  1.0
  Au  Au4  8  0.2500  0.2500  0.0000  1.0
]