data_[Tl12Cd2Hg6]
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 [11.3574]
_cell_length_b [3.2935]
_cell_length_c [16.7017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl6CdHg3]
_chemical_formula_sum '[Tl12 Cd2 Hg6]'
_cell_volume [610.7989]
_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  0.0405  0.2500  0.6852  1.0
  Tl  Tl1  2  0.1436  0.7500  0.0100  1.0
  Tl  Tl2  2  0.2456  0.2500  0.4006  1.0
  Tl  Tl3  2  0.2781  0.2500  0.8675  1.0
  Tl  Tl4  2  0.3495  0.2500  0.2132  1.0
  Tl  Tl5  2  0.3563  0.7500  0.7006  1.0
  Cd  Cd6  2  0.4872  0.2500  0.5758  1.0
  Hg  Hg7  2  0.0619  0.2500  0.1659  1.0
  Hg  Hg8  2  0.1401  0.7500  0.5396  1.0
  Hg  Hg9  2  0.4305  0.7500  0.0612  1.0
]