data_[Cd6Hg26]
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 [Amm2]
_cell_length_a [7.9364]
_cell_length_b [9.4104]
_cell_length_c [11.3380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Cd3Hg13]
_chemical_formula_sum '[Cd6 Hg26]'
_cell_volume [846.7724]
_cell_formula_units_Z [2]
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  0.2728  0.0000  0.0308  1
  Cd  Cd1  2  0.0000  0.0000  0.7627  1
  Hg  Hg2  8  0.2502  0.2430  0.7283  1
  Hg  Hg3  4  0.0000  0.2217  0.9720  1
  Hg  Hg4  4  0.2170  0.0000  0.5105  1
  Hg  Hg5  4  0.5000  0.2293  0.4884  1
  Hg  Hg6  2  0.0000  0.0000  0.2573  1
  Hg  Hg7  2  0.5000  0.0000  0.2676  1
  Hg  Hg8  2  0.5000  0.0000  0.7956  1
]