data_[Mg12Al4Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.6899]
_cell_length_b [14.5213]
_cell_length_c [5.6860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Mg3AlAu2]
_chemical_formula_sum '[Mg12 Al4 Au8]'
_cell_volume [469.8016]
_cell_formula_units_Z [4]
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
[
  Mg  Mg0  8  0.2281  0.3157  0.5000  1.0
  Mg  Mg1  4  0.0000  0.5000  0.2500  1.0
  Al  Al2  4  0.0000  0.0000  0.2500  1.0
  Au  Au3  8  0.2298  0.1239  0.5000  1.0
]