data_TaSb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSb2Au
_chemical_formula_sum   'Ta1 Sb2 Au1'
_cell_volume   87.09
_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  0.52  0.52  0.52  1.0
  Sb  Sb1  1  0.76  0.76  0.76  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.28  0.28  0.28  1.0

data_TaSb2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaSb2Au
_chemical_formula_sum   'Ta3 Sb6 Au3'
_cell_volume   261.28
_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  0.48  1.0
  Sb  Sb1  3  0.0  0.0  0.0  1.0
  Sb  Sb2  3  0.0  0.0  0.24  1.0
  Au  Au3  3  0.0  0.0  0.72  1.0

Ta Sb Sb Au
TaAuSb2 crystallizes in the trigonal R3m space group. Ta(1) is bonded in a distorted body-centered cubic geometry to four equivalent Au(1) and four equivalent Sb(1) atoms. There is one shorter (2.94 Å) and three longer (3.09 Å) Ta(1)-Au(1) bond lengths. There is one shorter (2.94 Å) and three longer (3.09 Å) Ta(1)-Sb(1) bond lengths. Au(1) is bonded in a 7-coordinate geometry to four equivalent Ta(1) and three equivalent Sb(2) atoms. All Au(1)-Sb(2) bond lengths are 2.95 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to four equivalent Ta(1) atoms. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to three equivalent Au(1) atoms.