data_[Ba20Mg4Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.1702]
_cell_length_b [9.1702]
_cell_length_c [16.3410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba5MgAu2]
_chemical_formula_sum '[Ba20 Mg4 Au8]'
_cell_volume [1374.1686]
_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
[
  Ba  Ba0  16  0.1626  0.3374  0.6344  1
  Ba  Ba1  4  0.0000  0.0000  0.0000  1
  Mg  Mg2  4  0.0000  0.0000  0.2500  1
  Au  Au3  8  0.1343  0.3657  0.0000  1
]