data_[Ba2Cd2Hg12]
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 [Amm2]
_cell_length_a [5.4930]
_cell_length_b [7.5036]
_cell_length_c [11.3806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BaCdHg6]
_chemical_formula_sum '[Ba2 Cd2 Hg12]'
_cell_volume [469.0761]
_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  2  0.5000  0.0000  0.6149  1.0
  Cd  Cd1  2  0.0000  0.0000  0.8780  1.0
  Hg  Hg2  4  0.0000  0.2085  0.1643  1.0
  Hg  Hg3  4  0.5000  0.2160  0.3456  1.0
  Hg  Hg4  2  0.0000  0.0000  0.4177  1.0
  Hg  Hg5  2  0.5000  0.0000  0.0698  1.0
]