data_[Ti2I2Br6]
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 [Pmn2_1]
_cell_length_a [9.0664]
_cell_length_b [7.5498]
_cell_length_c [7.1758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TiIBr3]
_chemical_formula_sum '[Ti2 I2 Br6]'
_cell_volume [491.1774]
_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  0.8210  0.7266  1.0
  I  I1  2  0.0000  0.1447  0.6238  1.0
  Br  Br2  4  0.2111  0.6815  0.6100  1.0
  Br  Br3  2  0.0000  0.8056  0.0519  1.0
]