data_[Li4B4Br12]
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 [6.6075]
_cell_length_b [6.4645]
_cell_length_c [13.1568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiBBr3]
_chemical_formula_sum '[Li4 B4 Br12]'
_cell_volume [503.4296]
_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
[
  Li  Li0  4  0.1826  0.5128  0.1573  1.0
  B  B1  4  0.3853  0.5464  0.9416  1.0
  Br  Br2  4  0.1752  0.1861  0.3418  1.0
  Br  Br3  4  0.1835  0.7330  0.9866  1.0
  Br  Br4  4  0.4878  0.7223  0.8402  1.0
]