data_[Ti2Al4I12Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5823]
_cell_length_b [10.5332]
_cell_length_c [6.6423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiAl2(I3Br)2]
_chemical_formula_sum '[Ti2 Al4 I12 Br4]'
_cell_volume [942.7336]
_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  0.0000  0.0000  1
  Al  Al1  4  0.1871  0.0000  0.6355  1
  I  I2  8  0.0964  0.1902  0.7768  1
  I  I3  4  0.1287  0.5000  0.2581  1
  Br  Br4  4  0.1675  0.0000  0.2725  1
]