data_[Ba6Cd15Hg36]
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 [R-3m]
_cell_length_a [10.3602]
_cell_length_b [10.3602]
_cell_length_c [16.4769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Cd5Hg12]
_chemical_formula_sum '[Ba6 Cd15 Hg36]'
_cell_volume [1531.6023]
_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  0.3310  1
  Cd  Cd1  9  0.0000  0.5000  0.5000  1
  Cd  Cd2  6  0.0000  0.0000  0.0980  1
  Hg  Hg3  18  0.0000  0.2928  0.0000  1
  Hg  Hg4  18  0.0100  0.5050  0.1412  1
]