data_[Tl8Cd16Hg12]
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 [Cmce]
_cell_length_a [6.4256]
_cell_length_b [17.5935]
_cell_length_c [8.6638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Tl2Cd4Hg3]
_chemical_formula_sum '[Tl8 Cd16 Hg12]'
_cell_volume [979.4302]
_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  8  0.0000  0.0948  0.6034  1.0
  Cd  Cd1  8  0.0000  0.1718  0.9908  1.0
  Cd  Cd2  8  0.2500  0.0737  0.2500  1.0
  Hg  Hg3  8  0.2500  0.2462  0.2500  1.0
  Hg  Hg4  4  0.0000  0.0000  0.0000  1.0
]