data_[Tl8In4Sn4I20]
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 [4.7019]
_cell_length_b [20.3504]
_cell_length_c [18.0704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2InSnI5]
_chemical_formula_sum '[Tl8 In4 Sn4 I20]'
_cell_volume [1729.0706]
_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  0.0590  0.6554  1.0
  Tl  Tl1  4  0.0000  0.1457  0.2566  1.0
  In  In2  4  0.0000  0.4383  0.4417  1.0
  Sn  Sn3  4  0.0000  0.2564  0.0365  1.0
  I  I4  4  0.0000  0.0963  0.0686  1.0
  I  I5  4  0.0000  0.2371  0.6638  1.0
  I  I6  4  0.0000  0.2625  0.4164  1.0
  I  I7  4  0.0000  0.4081  0.0149  1.0
  I  I8  4  0.0000  0.4765  0.7701  1.0
]