data_[Tl2In4I16]
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 [C2/m]
_cell_length_a [14.3585]
_cell_length_b [10.8199]
_cell_length_c [7.4714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl(InI4)2]
_chemical_formula_sum '[Tl2 In4 I16]'
_cell_volume [1149.5627]
_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  2  0.0000  0.0000  0.0000  1.0
  In  In1  4  0.2053  0.0000  0.6586  1.0
  I  I2  8  0.1063  0.2022  0.7677  1.0
  I  I3  4  0.1091  0.5000  0.2046  1.0
  I  I4  4  0.1991  0.0000  0.2825  1.0
]