data_[Tl4In8Sn4I20]
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
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6914]
_cell_length_b [20.3072]
_cell_length_c [17.9852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TlIn2SnI5]
_chemical_formula_sum '[Tl4 In8 Sn4 I20]'
_cell_volume [1713.4498]
_cell_formula_units_Z [4]
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  0.4381  0.4392  1.0
  In  In1  4  0.0000  0.0610  0.6530  1.0
  In  In2  4  0.0000  0.1428  0.2548  1.0
  Sn  Sn3  4  0.0000  0.2535  0.0385  1.0
  I  I4  4  0.0000  0.0931  0.0713  1.0
  I  I5  4  0.0000  0.2396  0.6655  1.0
  I  I6  4  0.0000  0.2637  0.4172  1.0
  I  I7  4  0.0000  0.4050  0.0177  1.0
  I  I8  4  0.0000  0.4758  0.7667  1.0
]