data_YPdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YPdAu
_chemical_formula_sum   'Y1 Pd1 Au1'
_cell_volume   70.17
_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
  Y  Y2  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.64  0.64  0.64  1.0
  Au  Au0  1  0.27  0.27  0.27  1.0

data_YPdAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   11.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YPdAu
_chemical_formula_sum   'Y3 Pd3 Au3'
_cell_volume   210.51
_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
  Y  Y0  3  0.0  0.0  0.0  1.0
  Pd  Pd1  3  0.0  0.0  0.36  1.0
  Au  Au2  3  0.0  0.0  0.73  1.0

Y Pd Au
Y Pd Au 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 
YPdAu crystallizes in the trigonal R3m space group. Y(1) is bonded to three equivalent Pd(1) and four equivalent Au(1) atoms to form YPd3Au4 hexagonal pyramids that share corners with three equivalent Au(1)Y4Pd3 hexagonal pyramids, corners with six equivalent Y(1)Pd3Au4 hexagonal pyramids, edges with three equivalent Au(1)Y4Pd3 hexagonal pyramids, and edges with six equivalent Y(1)Pd3Au4 hexagonal pyramids. All Y(1)-Pd(1) bond lengths are 2.69 Å. There are three shorter (2.76 Å) and one longer (3.10 Å) Y(1)-Au(1) bond length. Pd(1) is bonded in a hexagonal planar geometry to three equivalent Y(1) and three equivalent Au(1) atoms. All Pd(1)-Au(1) bond lengths are 2.69 Å. Au(1) is bonded to four equivalent Y(1) and three equivalent Pd(1) atoms to form AuY4Pd3 hexagonal pyramids that share corners with three equivalent Y(1)Pd3Au4 hexagonal pyramids, corners with six equivalent Au(1)Y4Pd3 hexagonal pyramids, edges with three equivalent Y(1)Pd3Au4 hexagonal pyramids, and edges with six equivalent Au(1)Y4Pd3 hexagonal pyramids.