data_[Ba3Al36Au21]
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-3]
_cell_length_a [14.3248]
_cell_length_b [14.3248]
_cell_length_c [6.6223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaAl12Au7]
_chemical_formula_sum '[Ba3 Al36 Au21]'
_cell_volume [1176.8344]
_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
  Al  Al1  18  0.0265  0.4811  0.7072  1
  Al  Al2  18  0.0456  0.1934  0.3904  1
  Au  Au3  18  0.0058  0.7523  0.2661  1
  Au  Au4  3  0.0000  0.0000  0.5000  1
]