data_Li4TeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4TeAu
_chemical_formula_sum   'Li4 Te1 Au1'
_cell_volume   107.73
_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  0.84  0.84  0.72  1.0
  Li  Li2  1  0.84  0.72  0.84  1.0
  Li  Li3  1  0.72  0.84  0.84  1.0
  Li  Li4  1  0.72  0.72  0.72  1.0
  Te  Te5  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.89  0.89  0.89  1.0

data_Li4TeAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   13.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4TeAu
_chemical_formula_sum   'Li12 Te3 Au3'
_cell_volume   323.18
_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  9  0.08  0.04  0.2  1.0
  Li  Li1  3  0.0  0.0  0.28  1.0
  Te  Te2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.11  1.0

Li Li Li Li Te Au
Li Li Li Li Te Au 0 1 o o o 0 2 o o o 0 3 o o o 0 5 o o o 1 2 o o o 1 3 o o o 1 5 o o o 2 3 o o o 2 5 o o o 4 5 - - - 
Li4AuTe crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Au(1), and one Te(1) atom. The Li(1)-Li(2) bond length is 1.10 Å. Both Li(1)-Li(1) bond lengths are 0.63 Å. The Li(1)-Au(1) bond length is 1.26 Å. The Li(1)-Te(1) bond length is 3.20 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Te(1) atoms. All Li(2)-Te(1) bond lengths are 3.15 Å. Au(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li(1) and one Te(1) atom. The Au(1)-Te(1) bond length is 1.46 Å. Te(1) is bonded in a single-bond geometry to three equivalent Li(1), three equivalent Li(2), and one Au(1) atom.