data_[Cd12Hg20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6056]
_cell_length_b [16.2346]
_cell_length_c [9.1807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cd3Hg5]
_chemical_formula_sum '[Cd12 Hg20]'
_cell_volume [816.8094]
_cell_formula_units_Z [4]
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
[
  Cd  Cd0  4  0.0000  0.2190  0.5000  1.0
  Cd  Cd1  4  0.0000  0.3326  0.0000  1.0
  Cd  Cd2  4  0.1492  0.0000  0.3740  1.0
  Hg  Hg3  8  0.0785  0.1747  0.1889  1.0
  Hg  Hg4  8  0.1003  0.3963  0.3370  1.0
  Hg  Hg5  4  0.2233  0.0000  0.9311  1.0
]