data_[Ba8Hg8Au32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [12.3426]
_cell_length_b [12.3426]
_cell_length_c [8.0868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BaHgAu4]
_chemical_formula_sum '[Ba8 Hg8 Au32]'
_cell_volume [1231.9345]
_cell_formula_units_Z [8]
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  4  0.0000  0.0000  0.2252  1
  Ba  Ba1  4  0.0000  0.5000  0.2500  1
  Hg  Hg2  8  0.0000  0.2724  0.5000  1
  Au  Au3  16  0.1090  0.2711  0.0000  1
  Au  Au4  16  0.1788  0.1788  0.6773  1
]