data_LiVAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVAu2
_chemical_formula_sum   'Li1 V1 Au2'
_cell_volume   62.41
_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  Li2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.15  0.15  0.15  1.0
  Au  Au0  1  0.72  0.72  0.72  1.0
  Au  Au1  1  0.57  0.57  0.57  1.0

data_LiVAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   10.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiVAu2
_chemical_formula_sum   'Li3 V3 Au6'
_cell_volume   187.23
_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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  V  V1  3  0.0  0.0  0.85  1.0
  Au  Au2  3  0.0  0.0  0.28  1.0
  Au  Au3  3  0.0  0.0  0.43  1.0

Li V Au Au
Li V Au Au 0 1 o o o 2 3 o o o 
LiVAu2 crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to one V(1), three equivalent Au(2), and four equivalent Au(1) atoms. The Li(1)-V(1) bond length is 1.62 Å. All Li(1)-Au(2) bond lengths are 2.76 Å. There are three shorter (2.64 Å) and one longer (3.03 Å) Li(1)-Au(1) bond length. V(1) is bonded in a distorted single-bond geometry to one Li(1), three equivalent Au(1), and three equivalent Au(2) atoms. All V(1)-Au(1) bond lengths are 2.76 Å. All V(1)-Au(2) bond lengths are 2.76 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 8-coordinate geometry to four equivalent Li(1), three equivalent V(1), and one Au(2) atom. The Au(1)-Au(2) bond length is 1.62 Å. In the second Au site, Au(2) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent V(1), and one Au(1) atom.