data_[Ba12Cd36Hg6Pd6]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2679]
_cell_length_b [7.2679]
_cell_length_c [38.3741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Cd6HgPd]
_chemical_formula_sum '[Ba12 Cd36 Hg6 Pd6]'
_cell_volume [1755.4561]
_cell_formula_units_Z [6]
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  0.1091  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2806  1.0
  Cd  Cd2  18  0.0483  0.5241  0.3026  1.0
  Cd  Cd3  18  0.0611  0.5306  0.8622  1.0
  Hg  Hg4  6  0.0000  0.0000  0.4259  1.0
  Pd  Pd5  3  -0.0000  -0.0000  0.5000  1.0
  Pd  Pd6  3  0.0000  0.0000  0.0000  1.0
]