data_[Ba6Cd9Sn3Hg36]
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
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.0063]
_cell_length_b [7.0063]
_cell_length_c [38.3851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Cd3SnHg12]
_chemical_formula_sum '[Ba6 Cd9 Sn3 Hg36]'
_cell_volume [1631.8139]
_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  0.3629  1.0
  Cd  Cd1  9  0.0000  0.5000  0.5000  1.0
  Sn  Sn2  3  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  18  0.0238  0.5119  0.3888  1.0
  Hg  Hg4  18  0.0398  0.5199  0.1135  1.0
]