data_[Cs1Tl1I2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P-1]
_cell_length_a [7.4239]
_cell_length_b [8.3419]
_cell_length_c [8.4811]
_cell_angle_alpha [75.4024]
_cell_angle_beta [73.9379]
_cell_angle_gamma [65.6077]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsTl(IBr3)2]
_chemical_formula_sum '[Cs1 Tl1 I2 Br6]'
_cell_volume [453.9439]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  1  0.0000  0.5000  0.0000  1
  Tl  Tl1  1  0.5000  0.0000  0.5000  1
  I  I2  2  0.3991  0.7763  0.0706  1
  Br  Br3  2  0.1637  0.1927  0.3969  1
  Br  Br4  2  0.2403  0.8539  0.7953  1
  Br  Br5  2  0.4279  0.3087  0.6584  1
]