data_Yb2PdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2PdAu
_chemical_formula_sum   'Yb2 Pd1 Au1'
_cell_volume   87.98
_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
  Yb  Yb0  1  0.77  0.77  0.77  1.0
  Yb  Yb1  1  0.3  0.3  0.3  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.53  0.53  0.53  1.0

data_Yb2PdAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Yb2PdAu
_chemical_formula_sum   'Yb6 Pd3 Au3'
_cell_volume   263.95
_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
  Yb  Yb0  3  0.0  0.0  0.23  1.0
  Yb  Yb1  3  0.0  0.0  0.7  1.0
  Pd  Pd2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.47  1.0

Yb Yb Pd Au
Yb Yb Pd Au 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + 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 3 o o o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 - - o 2 3 - o - 2 3 o - - 
Yb2PdAu is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a distorted body-centered cubic geometry to four equivalent Pd(1) and four equivalent Au(1) atoms. There is one shorter (2.87 Å) and three longer (3.12 Å) Yb(1)-Pd(1) bond lengths. There is one shorter (2.87 Å) and three longer (3.12 Å) Yb(1)-Au(1) bond lengths. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to four equivalent Pd(1) and four equivalent Au(1) atoms. There are three shorter (2.92 Å) and one longer (3.61 Å) Yb(2)-Pd(1) bond length. There is one shorter (2.87 Å) and three longer (3.12 Å) Yb(2)-Au(1) bond lengths. Pd(1) is bonded in a 11-coordinate geometry to four equivalent Yb(1), four equivalent Yb(2), and three equivalent Au(1) atoms. All Pd(1)-Au(1) bond lengths are 3.33 Å. Au(1) is bonded in a distorted body-centered cubic geometry to four equivalent Yb(1), four equivalent Yb(2), and three equivalent Pd(1) atoms.