data_[Ba2Al8Au2]
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 [P-1]
_cell_length_a [6.4534]
_cell_length_b [7.1022]
_cell_length_c [7.1421]
_cell_angle_alpha [60.9260]
_cell_angle_beta [80.1061]
_cell_angle_gamma [83.3242]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaAl4Au]
_chemical_formula_sum '[Ba2 Al8 Au2]'
_cell_volume [281.6363]
_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  2  0.2368  0.0304  0.1648  1
  Al  Al1  2  0.0911  0.5452  0.6214  1
  Al  Al2  2  0.2611  0.1943  0.5608  1
  Al  Al3  2  0.3333  0.7696  0.7191  1
  Al  Al4  2  0.3414  0.5333  0.1493  1
  Au  Au5  1  0.0000  0.5000  0.0000  1
  Au  Au6  1  0.5000  0.5000  0.5000  1
]