data_[Mg18Cu3Au36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1718]
_cell_length_b [10.1718]
_cell_length_c [11.7037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mg6CuAu12]
_chemical_formula_sum '[Mg18 Cu3 Au36]'
_cell_volume [1048.6913]
_cell_formula_units_Z [3]
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  18  0.0203  0.5976  0.7144  1.0
  Cu  Cu1  3  0.0000  0.0000  0.0000  1.0
  Au  Au2  18  0.0373  0.8532  0.8264  1.0
  Au  Au3  18  0.0514  0.2032  0.4052  1.0
]