data_[Ba6Cd3In9Hg36]
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
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.0689]
_cell_length_b [11.0689]
_cell_length_c [15.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Cd(InHg4)3]
_chemical_formula_sum '[Ba6 Cd3 In9 Hg36]'
_cell_volume [1616.6809]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2949  1.0
  Cd  Cd1  3  0.0000  0.0000  0.0000  1.0
  In  In2  9  0.0000  0.5000  0.5000  1.0
  Hg  Hg3  18  0.0153  0.5076  0.7005  1.0
  Hg  Hg4  18  0.0245  0.5123  0.1038  1.0
]