data_[Al2Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [9.9225]
_cell_length_b [3.2465]
_cell_length_c [4.5888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlAu3]
_chemical_formula_sum '[Al2 Au6]'
_cell_volume [138.6651]
_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
[
  Al  Al0  2  0.0000  0.0000  0.0000  1.0
  Au  Au1  4  0.2208  0.5000  0.2259  1.0
  Au  Au2  2  0.0000  0.5000  0.5000  1.0
]