data_[Ba6Cd4Hg8]
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 [12.8860]
_cell_length_b [5.0025]
_cell_length_c [10.3688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3(CdHg2)2]
_chemical_formula_sum '[Ba6 Cd4 Hg8]'
_cell_volume [610.5237]
_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  0.1598  0.5000  0.6717  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Cd  Cd2  4  0.1212  0.5000  0.2862  1.0
  Hg  Hg3  4  0.0650  0.0000  0.3963  1.0
  Hg  Hg4  4  0.2167  0.5000  0.0577  1.0
]