data_[Ba20Hg4Au4]
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 [C2/c]
_cell_length_a [14.1670]
_cell_length_b [8.8177]
_cell_length_c [12.7842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5HgAu]
_chemical_formula_sum '[Ba20 Hg4 Au4]'
_cell_volume [1461.7082]
_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  8  0.0998  0.3349  0.9970  1.0
  Ba  Ba1  8  0.2273  0.1491  0.6418  1.0
  Ba  Ba2  4  0.0000  0.0601  0.2500  1.0
  Hg  Hg3  4  0.0000  0.4455  0.2500  1.0
  Au  Au4  4  0.0000  0.0000  0.0000  1.0
]