data_[Tl10I8Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.9653]
_cell_length_b [7.0454]
_cell_length_c [24.8328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tl5I4Br]
_chemical_formula_sum '[Tl10 I8 Br2]'
_cell_volume [868.7054]
_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  0.0000  0.5000  0.2022  1
  Tl  Tl1  4  0.0000  0.5000  0.4071  1
  Tl  Tl2  2  0.0000  0.5000  0.0000  1
  I  I3  4  0.0000  0.0000  0.1960  1
  I  I4  4  0.0000  0.0000  0.3996  1
  Br  Br5  2  0.0000  0.0000  0.0000  1
]