data_YAgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAgAu2
_chemical_formula_sum   'Y1 Ag1 Au2'
_cell_volume   83.09
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.46  0.46  0.46  1.0
  Au  Au1  1  0.73  0.73  0.73  1.0
  Au  Au2  1  0.2  0.2  0.2  1.0

data_YAgAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   12.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YAgAu2
_chemical_formula_sum   'Y3 Ag3 Au6'
_cell_volume   249.27
_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
  Ag  Ag1  3  0.0  0.0  0.54  1.0
  Au  Au2  3  0.0  0.0  0.27  1.0
  Au  Au3  3  0.0  0.0  0.8  1.0

Y Ag Au Au
Y Ag Au Au 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - - - 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 o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o 
YAu2Ag is Heusler structured and crystallizes in the trigonal R3m space group. Y(1) is bonded in a 1-coordinate geometry to one Au(2), four equivalent Au(1), and three equivalent Ag(1) atoms. The Y(1)-Au(2) bond length is 2.34 Å. There are three shorter (2.93 Å) and one longer (3.22 Å) Y(1)-Au(1) bond length. All Y(1)-Ag(1) bond lengths are 3.23 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted body-centered cubic geometry to four equivalent Y(1) and four equivalent Ag(1) atoms. There are three shorter (2.93 Å) and one longer (3.22 Å) Au(1)-Ag(1) bond length. In the second Au site, Au(2) is bonded in a distorted single-bond geometry to one Y(1) and four equivalent Ag(1) atoms. There are three shorter (2.93 Å) and one longer (3.22 Å) Au(2)-Ag(1) bond length. Ag(1) is bonded in a 11-coordinate geometry to three equivalent Y(1), four equivalent Au(1), and four equivalent Au(2) atoms.