data_[Al10Au20]
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 [Pnnm]
_cell_length_a [9.0176]
_cell_length_b [17.1216]
_cell_length_c [3.2889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [AlAu2]
_chemical_formula_sum '[Al10 Au20]'
_cell_volume [507.7897]
_cell_formula_units_Z [10]
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  0.0226  0.7985  0.5000  1
  Al  Al1  4  0.0275  0.4011  0.5000  1
  Al  Al2  2  0.0000  0.0000  0.5000  1
  Au  Au3  4  0.1346  0.1056  0.0000  1
  Au  Au4  4  0.1415  0.6869  0.0000  1
  Au  Au5  4  0.1551  0.5137  0.0000  1
  Au  Au6  4  0.1663  0.2872  0.0000  1
  Au  Au7  4  0.1745  0.9041  0.0000  1
]