data_[Mg16Cu4Au2]
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 [C2/m]
_cell_length_a [15.2891]
_cell_length_b [4.5455]
_cell_length_c [6.6530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg8Cu2Au]
_chemical_formula_sum '[Mg16 Cu4 Au2]'
_cell_volume [425.0193]
_cell_formula_units_Z [2]
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  4  0.0253  0.0000  0.7690  1
  Mg  Mg1  4  0.1025  0.5000  0.4517  1
  Mg  Mg2  4  0.1715  0.5000  0.9393  1
  Mg  Mg3  4  0.1880  0.0000  0.2759  1
  Cu  Cu4  4  0.1809  0.0000  0.6738  1
  Au  Au5  2  0.0000  0.5000  0.0000  1
]