data_[K36Cd3Hg21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [18.1466]
_cell_length_b [18.1466]
_cell_length_c [10.4461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K12CdHg7]
_chemical_formula_sum '[K36 Cd3 Hg21]'
_cell_volume [2979.0358]
_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
[
  K  K0  18  0.0230  0.4345  0.3274  1.0
  K  K1  18  0.0409  0.1682  0.2808  1.0
  Cd  Cd2  3  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  18  0.0466  0.1863  0.9440  1.0
  Hg  Hg4  3  0.0000  0.0000  0.5000  1.0
]