data_[Cs6Cd6Hg45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [10.8605]
_cell_length_b [10.8605]
_cell_length_c [18.5783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2Cd2Hg15]
_chemical_formula_sum '[Cs6 Cd6 Hg45]'
_cell_volume [1897.7393]
_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
[
  Cs  Cs0  6  0.0000  0.0000  0.3344  1.0
  Cd  Cd1  6  0.0000  0.0000  0.0872  1.0
  Hg  Hg2  18  0.0000  0.2893  0.0000  1.0
  Hg  Hg3  18  0.0040  0.5020  0.1439  1.0
  Hg  Hg4  9  0.0000  0.5000  0.5000  1.0
]