data_LiNb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2Au
_chemical_formula_sum   'Li1 Nb2 Au1'
_cell_volume   68.07
_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  Li1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.39  0.39  0.15  1.0
  Nb  Nb3  1  0.39  0.39  0.64  1.0
  Au  Au0  1  0.0  0.0  0.39  1.0

data_LiNb2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiNb2Au
_chemical_formula_sum   'Li2 Nb4 Au2'
_cell_volume   136.13
_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  0.0  1.0
  Nb  Nb1  2  0.39  0.0  0.15  1.0
  Nb  Nb2  2  0.39  0.0  0.64  1.0
  Au  Au3  2  0.0  0.0  0.39  1.0

Li Nb Nb Au
Li Nb Nb Au 0 1 - o o 0 1 o - o 0 1 o o o 0 1 - - o 1 3 o o o 1 3 + + o 1 3 + o o 1 3 o + o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
LiNb2Au crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 1-coordinate geometry to one Nb(1) and one Nb(2) atom. The Li(1)-Nb(1) bond length is 2.02 Å. The Li(1)-Nb(2) bond length is 3.52 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 1-coordinate geometry to one Li(1) and four equivalent Au(1) atoms. There are a spread of Nb(1)-Au(1) bond distances ranging from 2.65-3.22 Å. In the second Nb site, Nb(2) is bonded in a 9-coordinate geometry to one Li(1), four equivalent Nb(2), and four equivalent Au(1) atoms. All Nb(2)-Nb(2) bond lengths are 2.78 Å. There are a spread of Nb(2)-Au(1) bond distances ranging from 2.65-3.22 Å. Au(1) is bonded in a 12-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), and four equivalent Au(1) atoms. All Au(1)-Au(1) bond lengths are 2.78 Å.