data_[Tl1In1Sn2Br8]
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
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7347]
_cell_length_b [8.0156]
_cell_length_c [9.0723]
_cell_angle_alpha [77.7004]
_cell_angle_beta [72.6798]
_cell_angle_gamma [83.9772]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlIn(SnBr4)2]
_chemical_formula_sum '[Tl1 In1 Sn2 Br8]'
_cell_volume [456.3574]
_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
[
  Tl  Tl0  1  0.0000  0.0000  0.5000  1.0
  In  In1  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  2  0.4427  0.3847  0.7600  1.0
  Br  Br3  2  0.1865  0.1834  0.1243  1.0
  Br  Br4  2  0.2178  0.7038  0.0879  1.0
  Br  Br5  2  0.2402  0.6127  0.5177  1.0
  Br  Br6  2  0.3227  0.0788  0.7140  1.0
]