data_[Tl6In6I2]
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 [Cmm2]
_cell_length_a [5.5323]
_cell_length_b [9.5841]
_cell_length_c [21.6564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Tl3In3I]
_chemical_formula_sum '[Tl6 In6 I2]'
_cell_volume [1148.2585]
_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  0.3313  0.3723  1
  Tl  Tl1  2  0.0000  0.5000  0.5168  1
  In  In2  4  0.0000  0.1748  0.5626  1
  In  In3  2  0.0000  0.0000  0.4337  1
  I  I4  2  0.0000  0.0000  0.6797  1
]