data_[Ti1Br3]
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 [P6mm]
_cell_length_a [5.0371]
_cell_length_b [5.0371]
_cell_length_c [17.7004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [TiBr3]
_chemical_formula_sum '[Ti1 Br3]'
_cell_volume [388.9286]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.4767  1
  Br  Br1  2  0.3333  0.6667  0.4569  1
  Br  Br2  1  0.0000  0.0000  0.6095  1
]