data_[Ba12Al6Bi6Au36]
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
  Bi  2.0200  1.6000  1.0350
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.8794]
_cell_length_b [6.8794]
_cell_length_c [38.9594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2AlBiAu6]
_chemical_formula_sum '[Ba12 Al6 Bi6 Au36]'
_cell_volume [1596.7805]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1127  1
  Ba  Ba1  6  0.0000  0.0000  0.2790  1
  Al  Al2  3  -0.0000  -0.0000  0.5000  1
  Al  Al3  3  0.0000  0.0000  0.0000  1
  Bi  Bi4  6  0.0000  0.0000  0.4223  1
  Au  Au5  18  0.0510  0.5255  0.3075  1
  Au  Au6  18  0.0618  0.5309  0.8596  1
]