data_[Ti12Tl8Br40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [24.9704]
_cell_length_b [7.5288]
_cell_length_c [10.4092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3(TlBr5)2]
_chemical_formula_sum '[Ti12 Tl8 Br40]'
_cell_volume [1820.1393]
_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
[
  Ti  Ti0  4  0.0000  0.2402  0.0000  1
  Ti  Ti1  4  0.0747  0.0000  0.4780  1
  Ti  Ti2  4  0.1773  0.0000  0.0268  1
  Tl  Tl3  4  0.1370  0.5000  0.7266  1
  Tl  Tl4  4  0.2492  0.0000  0.6686  1
  Br  Br5  8  0.1102  0.2497  0.0406  1
  Br  Br6  8  0.1404  0.2468  0.4629  1
  Br  Br7  4  0.0000  0.2345  0.5000  1
  Br  Br8  4  0.0166  0.5000  0.1776  1
  Br  Br9  4  0.0183  0.0000  0.1974  1
  Br  Br10  4  0.1296  0.0000  0.7517  1
  Br  Br11  4  0.2333  0.0000  0.2842  1
  Br  Br12  4  0.2500  0.2500  0.0000  1
]