data_[Al6Au6]
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 [Cm]
_cell_length_a [8.9877]
_cell_length_b [3.5868]
_cell_length_c [6.8632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlAu]
_chemical_formula_sum '[Al6 Au6]'
_cell_volume [204.8029]
_cell_formula_units_Z [6]
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  0.0357  0.0000  0.0273  1.0
  Al  Al1  2  0.3319  0.0000  0.6863  1.0
  Al  Al2  2  0.3744  0.0000  0.2547  1.0
  Au  Au3  2  0.0177  0.0000  0.5897  1.0
  Au  Au4  2  0.1775  0.5000  0.3471  1.0
  Au  Au5  2  0.2295  0.5000  0.9283  1.0
]