data_[Al2I2Br4]
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 [P-1]
_cell_length_a [7.4679]
_cell_length_b [7.7806]
_cell_length_c [7.8198]
_cell_angle_alpha [65.2052]
_cell_angle_beta [61.9706]
_cell_angle_gamma [61.7547]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlIBr2]
_chemical_formula_sum '[Al2 I2 Br4]'
_cell_volume [341.7929]
_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
[
  Al  Al0  2  0.0729  0.8459  0.8427  1
  I  I1  2  0.0029  0.2353  0.7673  1
  Br  Br2  2  0.1892  0.1886  0.1982  1
  Br  Br3  2  0.4227  0.6801  0.6848  1
]