data_[Tl2In6Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.4362]
_cell_length_b [3.6083]
_cell_length_c [12.5081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl(InHg2)3]
_chemical_formula_sum '[Tl2 In6 Hg12]'
_cell_volume [560.0933]
_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  0.2963  0.2500  0.0047  1.0
  In  In1  2  0.1015  0.7500  0.1563  1.0
  In  In2  2  0.1088  0.2500  0.6710  1.0
  In  In3  2  0.4978  0.7500  0.6211  1.0
  Hg  Hg4  2  0.0940  0.7500  0.9044  1.0
  Hg  Hg5  2  0.1128  0.7500  0.4322  1.0
  Hg  Hg6  2  0.2771  0.2500  0.2673  1.0
  Hg  Hg7  2  0.3031  0.7500  0.7667  1.0
  Hg  Hg8  2  0.3046  0.2500  0.5225  1.0
  Hg  Hg9  2  0.4859  0.7500  0.1422  1.0
]