data_[Ba8Cd20Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [12.8929]
_cell_length_b [14.0004]
_cell_length_c [6.6032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2Cd5Hg3]
_chemical_formula_sum '[Ba8 Cd20 Hg12]'
_cell_volume [1191.9132]
_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  0.2394  0.1243  0.0000  1.0
  Cd  Cd1  8  0.0000  0.2683  0.2500  1.0
  Cd  Cd2  8  0.1244  0.1350  0.5000  1.0
  Cd  Cd3  4  0.0000  0.5000  0.2500  1.0
  Hg  Hg4  8  0.1504  0.3827  0.0000  1.0
  Hg  Hg5  4  0.0000  0.0000  0.2500  1.0
]