data_LiBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBr4
_chemical_formula_sum   'Li1 Br4'
_cell_volume   138.89
_cell_formula_units_Z   1
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  Li4  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.63  0.37  0.63  1.0
  Br  Br1  1  0.63  0.63  0.63  1.0
  Br  Br2  1  0.63  0.63  0.37  1.0
  Br  Br3  1  0.37  0.63  0.63  1.0

data_LiBr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.23
_cell_length_b   9.23
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiBr4
_chemical_formula_sum   'Li3 Br12'
_cell_volume   416.67
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  3  0.0  0.0  0.0  1.0
  Br  Br1  9  0.09  0.17  0.54  1.0
  Br  Br2  3  0.0  0.0  0.63  1.0

Li Br Br Br Br
Li Br Br Br Br 0 2 - - - 1 2 o o o 2 4 o o o 2 3 o o o 
LiBr4 is Tungsten structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three LiBr4 clusters. Li(1) is bonded in a single-bond geometry to one Br(2) atom. The Li(1)-Br(2) bond length is 2.08 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Br(2) atom. The Br(1)-Br(2) bond length is 1.48 Å. In the second Br site, Br(2) is bonded in a tetrahedral geometry to one Li(1) and three equivalent Br(1) atoms.