data_[Tl2Cd8Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.7672]
_cell_length_b [7.7672]
_cell_length_c [10.6690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Tl(Cd2Hg3)2]
_chemical_formula_sum '[Tl2 Cd8 Hg12]'
_cell_volume [643.6622]
_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
[
  Tl  Tl0  2  0.0000  0.0000  0.5000  1.0
  Cd  Cd1  8  0.1818  0.1818  0.0676  1.0
  Hg  Hg2  8  0.1553  0.1553  0.7794  1.0
  Hg  Hg3  4  0.0000  0.5000  0.0000  1.0
]