data_[Ba12Al4Au12]
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 [C2/m]
_cell_length_a [12.5712]
_cell_length_b [4.6449]
_cell_length_c [16.4336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3AlAu3]
_chemical_formula_sum '[Ba12 Al4 Au12]'
_cell_volume [898.0618]
_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  0.0157  0.5000  0.3889  1
  Ba  Ba1  4  0.0977  0.5000  0.9195  1
  Ba  Ba2  4  0.2411  0.5000  0.2322  1
  Al  Al3  4  0.2364  0.0000  0.4092  1
  Au  Au4  4  0.0522  0.0000  0.2506  1
  Au  Au5  4  0.1140  0.0000  0.0775  1
  Au  Au6  4  0.1688  0.0000  0.5466  1
]