data_[Mg8Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0883]
_cell_length_b [4.4845]
_cell_length_c [8.5547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg2Au]
_chemical_formula_sum '[Mg8 Au4]'
_cell_volume [233.5666]
_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  4  0.0431  0.7500  0.2980  1.0
  Mg  Mg1  4  0.1728  0.7500  0.9385  1.0
  Au  Au2  4  0.2232  0.7500  0.6167  1.0
]