data_[Mg12Ir2Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ir  2.2000  1.3500  0.7650
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1398]
_cell_length_b [10.1749]
_cell_length_c [6.2123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg6IrAu]
_chemical_formula_sum '[Mg12 Ir2 Au2]'
_cell_volume [358.8723]
_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  8  0.2411  0.3042  0.7422  1
  Mg  Mg1  4  0.2445  0.5000  0.2533  1
  Ir  Ir2  2  0.0000  0.5000  0.5000  1
  Au  Au3  2  0.0000  0.0000  0.0000  1
]