data_Li2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   5.43
_cell_length_c   8.47
_cell_angle_alpha   59.47
_cell_angle_beta   39.33
_cell_angle_gamma   81.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Au3
_chemical_formula_sum   'Li4 Au6'
_cell_volume   166.34
_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  Li6  1  0.99  0.23  0.12  1.0
  Li  Li7  1  0.68  0.68  0.12  1.0
  Li  Li8  1  0.57  0.15  0.88  1.0
  Li  Li9  1  0.1  0.75  0.88  1.0
  Au  Au0  1  0.43  0.51  0.03  1.0
  Au  Au1  1  0.24  0.39  0.03  1.0
  Au  Au2  1  0.85  0.87  0.27  1.0
  Au  Au3  1  0.65  0.99  0.27  1.0
  Au  Au4  1  0.83  0.95  0.54  1.0
  Au  Au5  1  0.42  0.48  0.83  1.0

data_Li2Au3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.95
_cell_length_b   5.43
_cell_length_c   7.38
_cell_angle_alpha   81.2
_cell_angle_beta   70.4
_cell_angle_gamma   62.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Au3
_chemical_formula_sum   'Li4 Au6'
_cell_volume   166.34
_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  1  0.01  0.65  0.1  1.0
  Li  Li1  1  0.32  0.21  0.8  1.0
  Li  Li2  1  0.43  0.97  0.45  1.0
  Li  Li3  1  0.9  0.37  0.98  1.0
  Au  Au4  1  0.15  0.86  0.12  1.0
  Au  Au5  1  0.17  0.5  0.38  1.0
  Au  Au6  1  0.35  0.74  0.93  1.0
  Au  Au7  1  0.57  0.45  0.46  1.0
  Au  Au8  1  0.58  0.69  0.25  1.0
  Au  Au9  1  0.76  0.57  0.27  1.0

Li Li Li Li Au Au Au Au Au Au
Li2Au3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(4), one Au(2), one Au(3), one Au(4), and one Au(5) atom. The Li(1)-Li(4) bond length is 2.27 Å. The Li(1)-Au(2) bond length is 1.59 Å. The Li(1)-Au(3) bond length is 1.60 Å. The Li(1)-Au(4) bond length is 1.93 Å. The Li(1)-Au(5) bond length is 2.29 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Li(4), one Au(1), and one Au(4) atom. The Li(2)-Li(4) bond length is 1.91 Å. The Li(2)-Au(1) bond length is 2.81 Å. The Li(2)-Au(4) bond length is 2.53 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one Au(5), one Au(6), and two equivalent Au(1) atoms. The Li(3)-Au(5) bond length is 2.64 Å. The Li(3)-Au(6) bond length is 1.98 Å. There is one shorter (2.55 Å) and one longer (3.03 Å) Li(3)-Au(1) bond length. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Au(2), one Au(3), one Au(4), and one Au(6) atom. The Li(4)-Au(2) bond length is 2.35 Å. The Li(4)-Au(3) bond length is 2.65 Å. The Li(4)-Au(4) bond length is 2.69 Å. The Li(4)-Au(6) bond length is 2.46 Å. There are six inequivalent Au sites. In the first Au site, Au(1) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(3), one Au(2), one Au(5), and one Au(6) atom. The Au(1)-Au(2) bond length is 1.66 Å. The Au(1)-Au(5) bond length is 2.18 Å. The Au(1)-Au(6) bond length is 1.90 Å. In the second Au site, Au(2) is bonded in a distorted water-like geometry to one Li(1), one Li(4), one Au(1), and one Au(6) atom. The Au(2)-Au(6) bond length is 0.88 Å. In the third Au site, Au(3) is bonded in a distorted single-bond geometry to one Li(1), one Li(4), and one Au(4) atom. The Au(3)-Au(4) bond length is 1.47 Å. In the fourth Au site, Au(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(4), and one Au(3) atom. In the fifth Au site, Au(5) is bonded in a 2-coordinate geometry to one Li(1), one Li(3), and one Au(1) atom. In the sixth Au site, Au(6) is bonded in a distorted water-like geometry to one Li(3), one Li(4), one Au(1), and one Au(2) atom.