data_[Tl2Sn1Hg1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1548]
_cell_length_b [8.5573]
_cell_length_c [8.6774]
_cell_angle_alpha [99.8216]
_cell_angle_beta [110.4661]
_cell_angle_gamma [115.8323]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2SnHgI6]
_chemical_formula_sum '[Tl2 Sn1 Hg1 I6]'
_cell_volume [471.6948]
_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  0.9318  0.9936  0.9109  1.0
  Tl  Tl1  1  0.9605  0.4891  0.4448  1.0
  Sn  Sn2  1  0.3608  0.1650  0.5395  1.0
  Hg  Hg3  1  0.4532  0.6871  0.1237  1.0
  I  I4  1  0.1915  0.7908  0.1989  1.0
  I  I5  1  0.2569  0.9487  0.7584  1.0
  I  I6  1  0.4233  0.5470  0.7747  1.0
  I  I7  1  0.4334  0.3963  0.2529  1.0
  I  I8  1  0.8079  0.2932  0.7270  1.0
  I  I9  1  0.8575  0.0276  0.2844  1.0
]