data_[Tl4In2Hg2I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.5874]
_cell_length_b [6.2798]
_cell_length_c [18.3430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tl2InHgI3]
_chemical_formula_sum '[Tl4 In2 Hg2 I6]'
_cell_volume [643.6096]
_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  4  0.0000  0.0000  0.3536  1
  In  In1  2  0.0000  0.0000  0.0000  1
  Hg  Hg2  2  0.0000  0.5000  0.5000  1
  I  I3  4  0.0000  0.0000  0.1779  1
  I  I4  2  0.0000  0.5000  0.0000  1
]