data_LiScSnAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScSnAu
_chemical_formula_sum   'Li1 Sc1 Sn1 Au1'
_cell_volume   76.98
_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
  Sc  Sc2  1  0.06  0.06  0.06  1.0
  Sn  Sn3  1  0.38  0.38  0.38  1.0
  Au  Au0  1  0.69  0.69  0.69  1.0

data_LiScSnAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiScSnAu
_chemical_formula_sum   'Li3 Sc3 Sn3 Au3'
_cell_volume   230.95
_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
  Sc  Sc1  3  0.0  0.0  0.94  1.0
  Sn  Sn2  3  0.0  0.0  0.62  1.0
  Au  Au3  3  0.0  0.0  0.31  1.0

Li Sc Sn Au
Li Sc Sn Au 0 1 o o o 0 2 o o - 0 2 o - o 0 2 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 o o - 1 2 o - o 1 2 - o o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 - o o 2 3 o - o 2 3 o o - 
LiScAuSn crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to one Sc(1), three equivalent Au(1), and three equivalent Sn(1) atoms. The Li(1)-Sc(1) bond length is 0.76 Å. All Li(1)-Au(1) bond lengths are 2.77 Å. All Li(1)-Sn(1) bond lengths are 2.80 Å. Sc(1) is bonded in a single-bond geometry to one Li(1), three equivalent Au(1), and four equivalent Sn(1) atoms. All Sc(1)-Au(1) bond lengths are 2.80 Å. There are three shorter (2.77 Å) and one longer (3.65 Å) Sc(1)-Sn(1) bond length. Au(1) is bonded in a distorted q6 geometry to three equivalent Li(1), three equivalent Sc(1), and three equivalent Sn(1) atoms. All Au(1)-Sn(1) bond lengths are 2.77 Å. Sn(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), four equivalent Sc(1), and three equivalent Au(1) atoms.