data_[Ti4I2Br4Cl2]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.4775]
_cell_length_b [6.1620]
_cell_length_c [15.0828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ti2IBr2Cl]
_chemical_formula_sum '[Ti4 I2 Br4 Cl2]'
_cell_volume [323.2004]
_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  0.4955  0.0057  1
  Ti  Ti1  2  0.0000  0.8916  0.5022  1
  I  I2  2  0.0000  0.6090  0.6427  1
  Br  Br3  2  0.0000  0.2136  0.8803  1
  Br  Br4  2  0.0000  0.2844  0.4065  1
  Cl  Cl5  2  0.0000  0.8895  0.0849  1
]