data_[Al8Au16]
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 [Cmc2_1]
_cell_length_a [3.3157]
_cell_length_b [17.8495]
_cell_length_c [7.0049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [AlAu2]
_chemical_formula_sum '[Al8 Au16]'
_cell_volume [414.5689]
_cell_formula_units_Z [8]
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  4  0.0000  0.2078  0.2733  1.0
  Al  Al1  4  0.0000  0.4408  0.3057  1.0
  Au  Au2  4  0.0000  0.0350  0.5045  1.0
  Au  Au3  4  0.0000  0.1773  0.9024  1.0
  Au  Au4  4  0.0000  0.3289  0.0508  1.0
  Au  Au5  4  0.0000  0.4120  0.6753  1.0
]