data_[Ba6Al8Au4]
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 [12.6733]
_cell_length_b [4.4544]
_cell_length_c [9.8312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3(Al2Au)2]
_chemical_formula_sum '[Ba6 Al8 Au4]'
_cell_volume [524.7175]
_cell_formula_units_Z [2]
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  0.0907  0.5000  0.6863  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Al  Al2  4  0.1651  0.0000  0.4334  1.0
  Al  Al3  4  0.2314  0.5000  0.0626  1.0
  Au  Au4  4  0.1878  0.5000  0.3026  1.0
]