data_[Ti2Tl6Br12]
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 [P2_1/c]
_cell_length_a [7.5926]
_cell_length_b [8.3596]
_cell_length_c [13.0683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti(TlBr2)3]
_chemical_formula_sum '[Ti2 Tl6 Br12]'
_cell_volume [700.4705]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Tl  Tl1  4  0.2947  0.0803  0.7619  1
  Tl  Tl2  2  0.5000  0.0000  0.5000  1
  Br  Br3  4  0.0973  0.0504  0.2209  1
  Br  Br4  4  0.2199  0.7372  0.0689  1
  Br  Br5  4  0.3271  0.1622  0.0431  1
]