data_[Tl12I4Br24]
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 [Cmc2_1]
_cell_length_a [12.0930]
_cell_length_b [16.2575]
_cell_length_c [8.3910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3IBr6]
_chemical_formula_sum '[Tl12 I4 Br24]'
_cell_volume [1649.6877]
_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  8  0.2193  0.1180  0.5461  1.0
  Tl  Tl1  4  0.0000  0.3582  0.5297  1.0
  I  I2  4  0.0000  0.1258  0.0334  1.0
  Br  Br3  8  0.1566  0.4504  0.3775  1.0
  Br  Br4  8  0.1598  0.2974  0.7310  1.0
  Br  Br5  4  0.0000  0.0242  0.7917  1.0
  Br  Br6  4  0.0000  0.2127  0.3504  1.0
]