data_[Tl6Cd2Hg12]
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 [P2_1/m]
_cell_length_a [13.0531]
_cell_length_b [3.3342]
_cell_length_c [13.1295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3CdHg6]
_chemical_formula_sum '[Tl6 Cd2 Hg12]'
_cell_volume [559.9646]
_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  0.1088  0.7500  0.0871  1.0
  Tl  Tl1  2  0.1317  0.2500  0.5787  1.0
  Tl  Tl2  2  0.4632  0.7500  0.6107  1.0
  Cd  Cd3  2  0.2986  0.2500  0.9593  1.0
  Hg  Hg4  2  0.0777  0.7500  0.3325  1.0
  Hg  Hg5  2  0.0986  0.7500  0.8371  1.0
  Hg  Hg6  2  0.2925  0.2500  0.4215  1.0
  Hg  Hg7  2  0.3055  0.7500  0.7543  1.0
  Hg  Hg8  2  0.3168  0.2500  0.2006  1.0
  Hg  Hg9  2  0.4873  0.7500  0.1121  1.0
]