data_TaPb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPb2Au
_chemical_formula_sum   'Ta1 Pb2 Au1'
_cell_volume   95.14
_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
  Pb  Pb1  1  0.43  0.43  0.43  1.0
  Pb  Pb2  1  0.62  0.62  0.62  1.0
  Au  Au0  1  0.81  0.81  0.81  1.0

data_TaPb2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaPb2Au
_chemical_formula_sum   'Ta3 Pb6 Au3'
_cell_volume   285.41
_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
  Pb  Pb1  3  0.0  0.0  0.38  1.0
  Pb  Pb2  3  0.0  0.0  0.57  1.0
  Au  Au3  3  0.0  0.0  0.19  1.0

Ta Pb Pb Au
Ta Pb Pb Au 0 3 - - - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 - o o 1 3 o - o 1 3 o o - 1 2 o o o 2 3 o o o 
TaAuPb2 crystallizes in the trigonal R3m space group. Ta(1) is bonded in a distorted single-bond geometry to one Au(1), three equivalent Pb(1), and three equivalent Pb(2) atoms. The Ta(1)-Au(1) bond length is 2.36 Å. All Ta(1)-Pb(1) bond lengths are 3.22 Å. All Ta(1)-Pb(2) bond lengths are 3.01 Å. Au(1) is bonded in a 2-coordinate geometry to one Ta(1), one Pb(2), and three equivalent Pb(1) atoms. The Au(1)-Pb(2) bond length is 2.36 Å. All Au(1)-Pb(1) bond lengths are 3.01 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to three equivalent Ta(1), three equivalent Au(1), and one Pb(2) atom. The Pb(1)-Pb(2) bond length is 2.36 Å. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to three equivalent Ta(1), one Au(1), and one Pb(1) atom.