data_TaIr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaIr2Au
_chemical_formula_sum   'Ta1 Ir2 Au1'
_cell_volume   64.9
_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
  Ir  Ir1  1  0.78  0.78  0.78  1.0
  Ir  Ir2  1  0.59  0.59  0.59  1.0
  Au  Au0  1  0.19  0.19  0.19  1.0

data_TaIr2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaIr2Au
_chemical_formula_sum   'Ta3 Ir6 Au3'
_cell_volume   194.7
_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
  Ir  Ir1  3  0.0  0.0  0.22  1.0
  Ir  Ir2  3  0.0  0.0  0.41  1.0
  Au  Au3  3  0.0  0.0  0.81  1.0

Ta Ir Ir Au
TaIr2Au crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 11-coordinate geometry to three equivalent Ir(2), four equivalent Ir(1), and four equivalent Au(1) atoms. All Ta(1)-Ir(2) bond lengths are 2.72 Å. There is one shorter (2.38 Å) and three longer (2.91 Å) Ta(1)-Ir(1) bond lengths. There is one shorter (2.10 Å) and three longer (3.05 Å) Ta(1)-Au(1) bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 1-coordinate geometry to four equivalent Ta(1) and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 2.10 Å. In the second Ir site, Ir(2) is bonded in a 7-coordinate geometry to three equivalent Ta(1), one Ir(1), and three equivalent Au(1) atoms. All Ir(2)-Au(1) bond lengths are 2.72 Å. Au(1) is bonded in a distorted single-bond geometry to four equivalent Ta(1) and three equivalent Ir(2) atoms.