data_[Tl2In2I6]
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 [P1]
_cell_length_a [5.1923]
_cell_length_b [9.1005]
_cell_length_c [11.2359]
_cell_angle_alpha [112.0399]
_cell_angle_beta [93.2169]
_cell_angle_gamma [90.4598]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlInI3]
_chemical_formula_sum '[Tl2 In2 I6]'
_cell_volume [491.1111]
_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  1  0.5180  0.8618  0.2386  1.0
  Tl  Tl1  1  0.9297  0.8820  0.7060  1.0
  In  In2  1  0.7180  0.3418  0.0470  1.0
  In  In3  1  0.9262  0.3793  0.6610  1.0
  I  I4  1  0.0335  0.9881  0.4469  1.0
  I  I5  1  0.4144  0.6196  0.6613  1.0
  I  I6  1  0.4427  0.2008  0.8056  1.0
  I  I7  1  0.4988  0.4896  0.2764  1.0
  I  I8  1  0.9686  0.0821  0.0650  1.0
  I  I9  1  0.9735  0.5878  0.0032  1.0
]