[CIF]
data_LiB3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14579805
_cell_length_b   7.96648216
_cell_length_c   16.95204990
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.75092557
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiB3Br
_chemical_formula_sum   'Li4 B12 Br4'
_cell_volume   424.79788750
_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
  B  B0  1  0.91908263  1.99162054  10.64376903  1
  B  B1  1  2.00454612  5.97486162  6.30682496  1
  B  B2  1  2.12074618  7.54617861  5.78152131  1
  B  B3  1  0.80288257  3.56293753  11.16907268  1
  B  B4  1  0.80288257  0.42030355  11.16907268  1
  B  B5  1  2.12074618  4.40354463  5.78152131  1
  B  B6  1  1.30305948  1.99162054  16.38841923  1
  B  B7  1  1.62056927  5.97486162  0.56217476  1
  B  B8  1  2.37557080  0.26924599  11.25747274  1
  B  B9  1  0.54805795  4.25248707  5.69312125  1
  B  B10  1  0.54805795  7.69723617  5.69312125  1
  B  B11  1  2.37557080  3.71399509  11.25747274  1
  Br  Br12  1  1.42697195  1.99162054  8.39617772  1
  Br  Br13  1  1.49665680  5.97486162  8.55441627  1
  Br  Br14  1  2.86341859  1.99162054  14.88280493  1
  Br  Br15  1  0.06021016  5.97486162  2.06778906  1
  Li  Li16  1  0.00000000  0.00000000  0.00000000  1
  Li  Li17  1  0.00000000  3.98324108  0.00000000  1
  Li  Li18  1  -0.11108465  0.00000000  8.47529700  1
  Li  Li19  1  -0.11108465  3.98324108  8.47529700  1
[/CIF]
