data_[Tl3In6Sn3Br18]
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 [R3]
_cell_length_a [7.8509]
_cell_length_b [7.8509]
_cell_length_c [21.3819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TlIn2SnBr6]
_chemical_formula_sum '[Tl3 In6 Sn3 Br18]'
_cell_volume [1141.3344]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5020  1.0
  In  In1  3  0.0000  0.0000  0.2000  1.0
  In  In2  3  0.0000  0.0000  0.6912  1.0
  Sn  Sn3  3  0.0000  0.0000  0.0096  1.0
  Br  Br4  9  0.0159  0.6702  0.9377  1.0
  Br  Br5  9  0.0657  0.3666  0.7689  1.0
]