data_[Tl1Hg2Te1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5232]
_cell_length_b [8.4965]
_cell_length_c [9.7778]
_cell_angle_alpha [80.4431]
_cell_angle_beta [77.2569]
_cell_angle_gamma [88.6058]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlHg2TeI8]
_chemical_formula_sum '[Tl1 Hg2 Te1 I8]'
_cell_volume [601.0981]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg1  2  0.4942  0.4379  0.2130  1.0
  Te  Te2  1  0.0000  0.0000  0.0000  1.0
  I  I3  2  0.1872  0.8173  0.2066  1.0
  I  I4  2  0.2716  0.3524  0.4678  1.0
  I  I5  2  0.2716  0.8907  0.7668  1.0
  I  I6  2  0.2727  0.3601  0.9883  1.0
]