data_LiAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAu2Br
_chemical_formula_sum   'Li1 Au2 Br1'
_cell_volume   75.72
_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  Li3  1  0.0  0.0  0.19  1.0
  Au  Au0  1  0.65  0.65  0.94  1.0
  Au  Au1  1  0.0  0.0  0.58  1.0
  Br  Br2  1  0.65  0.65  0.69  1.0

data_LiAu2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiAu2Br
_chemical_formula_sum   'Li2 Au4 Br2'
_cell_volume   151.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.19  1.0
  Au  Au1  2  0.0  0.0  0.58  1.0
  Au  Au2  2  0.15  0.5  0.94  1.0
  Br  Br3  2  0.15  0.5  0.69  1.0

Li Au Au Br
LiAu2Br crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 4-coordinate geometry to one Au(2) and three equivalent Au(1) atoms. The Li(1)-Au(2) bond length is 2.73 Å. There is one shorter (2.38 Å) and two longer (2.98 Å) Li(1)-Au(1) bond lengths. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 4-coordinate geometry to three equivalent Li(1) and one Br(1) atom. The Au(1)-Br(1) bond length is 1.76 Å. In the second Au site, Au(2) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Br(1) atoms. There is one shorter (1.80 Å) and two longer (2.54 Å) Au(2)-Br(1) bond lengths. Br(1) is bonded in a 2-coordinate geometry to one Au(1) and three equivalent Au(2) atoms.