data_[Ti3I4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.6709]
_cell_length_b [3.6709]
_cell_length_c [25.6511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ti3(I2Br)2]
_chemical_formula_sum '[Ti3 I4 Br2]'
_cell_volume [299.3501]
_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  2  0.0000  0.0000  0.2920  1
  Ti  Ti1  1  0.6667  0.3333  0.0000  1
  I  I2  2  0.6667  0.3333  0.3634  1
  I  I3  2  0.6667  0.3333  0.7793  1
  Br  Br4  2  0.0000  0.0000  0.0639  1
]