data_[Ba3Al18Au36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.9976]
_cell_length_b [11.9976]
_cell_length_c [9.0245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba(AlAu2)6]
_chemical_formula_sum '[Ba3 Al18 Au36]'
_cell_volume [1124.9704]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  Al  Al1  18  0.0562  0.5281  0.2536  1.0
  Au  Au2  18  0.0000  0.3810  0.5000  1.0
  Au  Au3  18  0.0864  0.9136  0.3133  1.0
]