data_TaAl2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Au
_chemical_formula_sum   'Ta1 Al2 Au1'
_cell_volume   65.88
_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
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.81  0.81  0.81  1.0
  Al  Al1  1  0.6  0.6  0.6  1.0
  Au  Au2  1  0.21  0.21  0.21  1.0

data_TaAl2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaAl2Au
_chemical_formula_sum   'Ta3 Al6 Au3'
_cell_volume   197.65
_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
  Ta  Ta0  3  0.0  0.0  0.0  1.0
  Al  Al1  3  0.0  0.0  0.19  1.0
  Al  Al2  3  0.0  0.0  0.4  1.0
  Au  Au3  3  0.0  0.0  0.79  1.0

Ta Al Al Au
Ta Al Al Au 0 1 - - - 0 2 - - o 0 2 - o - 0 2 o - - 0 3 o o o 0 3 o o - 0 3 - o o 0 3 o - o 1 2 o o 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 
TaAuAl2 crystallizes in the trigonal R3m space group. Ta(1) is bonded in a distorted linear geometry to four equivalent Au(1), one Al(1), and three equivalent Al(2) atoms. There is one shorter (2.28 Å) and three longer (2.98 Å) Ta(1)-Au(1) bond lengths. The Ta(1)-Al(1) bond length is 2.13 Å. All Ta(1)-Al(2) bond lengths are 2.71 Å. Au(1) is bonded in a 10-coordinate geometry to four equivalent Ta(1), three equivalent Al(1), and three equivalent Al(2) atoms. All Au(1)-Al(1) bond lengths are 2.71 Å. All Au(1)-Al(2) bond lengths are 2.71 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Ta(1), three equivalent Au(1), and one Al(2) atom. The Al(1)-Al(2) bond length is 2.28 Å. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to three equivalent Ta(1), three equivalent Au(1), and one Al(1) atom.