data_[Tl4In2I12]
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 [P2_1/c]
_cell_length_a [7.8203]
_cell_length_b [8.2487]
_cell_length_c [13.7039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2InI6]
_chemical_formula_sum '[Tl4 In2 I12]'
_cell_volume [749.0744]
_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  0.1826  0.5884  0.2323  1.0
  In  In1  2  0.5000  0.0000  0.5000  1.0
  I  I2  4  0.1468  0.6975  0.9542  1.0
  I  I3  4  0.2660  0.1973  0.9462  1.0
  I  I4  4  0.3750  0.5301  0.7562  1.0
]