data_[Ba20Hg8Bi4]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.3836]
_cell_length_b [9.3836]
_cell_length_c [15.6811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba5Hg2Bi]
_chemical_formula_sum '[Ba20 Hg8 Bi4]'
_cell_volume [1380.7594]
_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  0.1661  0.3339  0.6449  1
  Ba  Ba1  4  0.0000  0.0000  0.0000  1
  Hg  Hg2  8  0.1274  0.3726  0.0000  1
  Bi  Bi3  4  0.0000  0.0000  0.2500  1
]