data_[Tl20S8I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.6001]
_cell_length_b [8.6001]
_cell_length_c [14.2444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Tl5S2I]
_chemical_formula_sum '[Tl20 S8 I4]'
_cell_volume [1053.5436]
_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  16  0.1447  0.3553  0.1298  1
  Tl  Tl1  4  0.0000  0.0000  0.0000  1
  S  S2  8  0.1647  0.3353  0.5000  1
  I  I3  4  0.0000  0.0000  0.2500  1
]