data_[Tl8In8Br20]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [22.5416]
_cell_length_b [8.0482]
_cell_length_c [8.1067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Tl2In2Br5]
_chemical_formula_sum '[Tl8 In8 Br20]'
_cell_volume [1470.7114]
_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  8  0.1099  0.0329  0.5256  1.0
  In  In1  4  0.0000  0.0000  0.9525  1.0
  In  In2  4  0.2500  0.5419  0.5899  1.0
  Br  Br3  8  0.0149  0.7459  0.7029  1.0
  Br  Br4  8  0.1285  0.0701  0.9237  1.0
  Br  Br5  4  0.2500  0.5968  0.9891  1.0
]