data_[Al2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [6.8012]
_cell_length_b [20.1008]
_cell_length_c [5.8395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [AlBr3]
_chemical_formula_sum '[Al2 Br6]'
_cell_volume [798.3161]
_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  0.5000  0.0724  0.7500  1
  Br  Br1  4  0.2672  0.1269  0.9517  1
  Br  Br2  2  0.3060  0.0000  0.5000  1
]