data_[Tl4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [6.0100]
_cell_length_b [22.0088]
_cell_length_c [12.9343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [TlI2]
_chemical_formula_sum '[Tl4 I8]'
_cell_volume [1710.8671]
_cell_formula_units_Z [4]
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  0.0000  0.4533  0.4523  1
  Tl  Tl1  2  0.5000  0.4946  0.6823  1
  I  I2  4  0.2491  0.3408  0.6432  1
  I  I3  2  0.0000  0.4446  0.1892  1
  I  I4  2  0.5000  0.4737  0.9309  1
]