data_[Al2I3Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pmm2]
_cell_length_a [4.1919]
_cell_length_b [11.8001]
_cell_length_c [19.8394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Al2(IBr)3]
_chemical_formula_sum '[Al2 I3 Br3]'
_cell_volume [981.3444]
_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
[
  Al  Al0  2  0.5000  0.3154  0.4910  1
  I  I1  2  0.0000  0.2054  0.5442  1
  I  I2  1  0.5000  0.0000  0.6219  1
  Br  Br3  2  0.5000  0.3330  0.3780  1
  Br  Br4  1  0.5000  0.5000  0.5518  1
]