data_[Ba6Cd6Hg16]
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 [C2/m]
_cell_length_a [18.2650]
_cell_length_b [5.3353]
_cell_length_c [10.0631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Cd3Hg8]
_chemical_formula_sum '[Ba6 Cd6 Hg16]'
_cell_volume [823.7262]
_cell_formula_units_Z [2]
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  0.2038  0.5000  0.7108  1
  Ba  Ba1  2  0.0000  0.0000  0.0000  1
  Cd  Cd2  4  0.1618  0.5000  0.3126  1
  Cd  Cd3  2  0.0000  0.0000  0.5000  1
  Hg  Hg4  4  0.0020  0.5000  0.3229  1
  Hg  Hg5  4  0.1397  0.0000  0.8503  1
  Hg  Hg6  4  0.1426  0.0000  0.4322  1
  Hg  Hg7  4  0.1561  0.5000  0.0201  1
]