data_[Ti4I2Br6]
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 [P2_1/m]
_cell_length_a [7.5499]
_cell_length_b [3.5536]
_cell_length_c [15.2977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9815]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti2IBr3]
_chemical_formula_sum '[Ti4 I2 Br6]'
_cell_volume [409.8647]
_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  0.0389  0.2500  0.4269  1
  Ti  Ti1  2  0.4479  0.7500  0.9329  1
  I  I2  2  0.2447  0.2500  0.5802  1
  Br  Br3  2  0.1918  0.7500  0.8332  1
  Br  Br4  2  0.2204  0.7500  0.3450  1
  Br  Br5  2  0.3073  0.7500  0.0839  1
]