data_Cs3LiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3LiAu
_chemical_formula_sum   'Cs3 Li1 Au1'
_cell_volume   365.06
_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
  Cs  Cs0  1  0.0  0.57  0.0  1.0
  Cs  Cs1  1  0.0  0.0  0.57  1.0
  Cs  Cs2  1  0.57  0.0  0.0  1.0
  Li  Li4  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.57  0.57  0.57  1.0

data_Cs3LiAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.11
_cell_length_b   10.11
_cell_length_c   12.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs3LiAu
_chemical_formula_sum   'Cs9 Li3 Au3'
_cell_volume   1095.18
_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
  Cs  Cs0  9  0.05  0.52  0.52  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Au  Au2  3  0.0  0.0  0.57  1.0

Cs Cs Cs Li Au
Cs Cs Cs Li Au 0 3 o + o 0 4 o o - 0 4 - o o 0 4 - o - 1 3 o o + 1 4 o - o 1 4 - o o 1 4 - - o 2 3 + o o 2 4 o o - 2 4 o - o 2 4 o - - 3 4 - - - 
Cs3LiAu crystallizes in the trigonal R3m space group. Cs(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Au(1) atom. There is one shorter (3.05 Å) and one longer (4.10 Å) Cs(1)-Li(1) bond length. The Cs(1)-Au(1) bond length is 4.31 Å. Li(1) is bonded to six equivalent Cs(1) atoms to form corner-sharing LiCs6 octahedra. The corner-sharing octahedra are not tilted. Au(1) is bonded in a 3-coordinate geometry to three equivalent Cs(1) atoms.