data_[Li4B2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  B  2.0400  0.8500  0.4100
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9199]
_cell_length_b [7.7846]
_cell_length_c [8.6083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2BBr6]
_chemical_formula_sum '[Li4 B2 Br12]'
_cell_volume [538.1444]
_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  0.0254  0.6098  0.1936  1
  B  B1  2  0.5000  0.0000  0.5000  1
  Br  Br2  4  0.1471  0.6697  0.9686  1
  Br  Br3  4  0.2149  0.1616  0.8718  1
  Br  Br4  4  0.4398  0.5446  0.7768  1
]