data_[Al4Br12]
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 [P2_1/c]
_cell_length_a [7.7070]
_cell_length_b [7.9755]
_cell_length_c [11.2935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlBr3]
_chemical_formula_sum '[Al4 Br12]'
_cell_volume [691.4177]
_cell_formula_units_Z [4]
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  4  0.1878  0.0855  0.0576  1.0
  Br  Br1  4  0.1011  0.5561  0.3693  1.0
  Br  Br2  4  0.2425  0.1410  0.5258  1.0
  Br  Br3  4  0.3817  0.5728  0.6704  1.0
]