data_[Tl4I12Br8]
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 [C2/c]
_cell_length_a [13.0322]
_cell_length_b [12.8197]
_cell_length_c [9.8428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlI3Br2]
_chemical_formula_sum '[Tl4 I12 Br8]'
_cell_volume [1276.8456]
_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  0.0366  0.2500  1
  I  I1  8  0.1957  0.4842  0.2986  1
  I  I2  4  0.0000  0.3735  0.7500  1
  Br  Br3  8  0.1139  0.1464  0.6480  1
]