data_[Tl8In2I10]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.9967]
_cell_length_b [7.0827]
_cell_length_c [25.0773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tl4InI5]
_chemical_formula_sum '[Tl8 In2 I10]'
_cell_volume [887.4837]
_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  0.1990  1
  Tl  Tl1  4  0.0000  0.0000  0.4000  1
  In  In2  2  0.0000  0.0000  0.0000  1
  I  I3  4  0.0000  0.5000  0.2005  1
  I  I4  4  0.0000  0.5000  0.4014  1
  I  I5  2  0.0000  0.5000  0.0000  1
]