data_[Li6Al2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [6.6274]
_cell_length_b [7.2302]
_cell_length_c [12.0883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3AlBr6]
_chemical_formula_sum '[Li6 Al2 Br12]'
_cell_volume [495.5347]
_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
[
  Li  Li0  4  0.3494  0.6063  0.3342  1
  Li  Li1  2  0.5000  0.0000  0.5000  1
  Al  Al2  2  0.0000  0.0000  0.0000  1
  Br  Br3  4  0.0949  0.7153  0.9194  1
  Br  Br4  4  0.2572  0.1844  0.9416  1
  Br  Br5  4  0.3632  0.5594  0.7276  1
]