data_[Tl12Cd12Hg16]
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-43d]
_cell_length_a [10.4183]
_cell_length_b [10.4183]
_cell_length_c [10.4183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Tl3Cd3Hg4]
_chemical_formula_sum '[Tl12 Cd12 Hg16]'
_cell_volume [1130.8059]
_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
[
  Tl  Tl0  12  0.0000  0.2500  0.8750  1
  Cd  Cd1  12  0.0000  0.2500  0.3750  1
  Hg  Hg2  16  0.1057  0.3943  0.6057  1
]