data_[Ti2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [6.3801]
_cell_length_b [20.6444]
_cell_length_c [5.9954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [TiBr3]
_chemical_formula_sum '[Ti2 Br6]'
_cell_volume [789.6812]
_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  0.5000  0.0761  0.7500  1
  Br  Br1  4  0.2663  0.1367  0.9725  1
  Br  Br2  2  0.2963  0.0000  0.5000  1
]