data_YZrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrAu2
_chemical_formula_sum   'Y1 Zr1 Au2'
_cell_volume   82.37
_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
  Zr  Zr3  1  0.18  0.18  0.18  1.0
  Au  Au0  1  0.45  0.45  0.45  1.0
  Au  Au1  1  0.73  0.73  0.73  1.0

data_YZrAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YZrAu2
_chemical_formula_sum   'Y3 Zr3 Au6'
_cell_volume   247.12
_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
  Zr  Zr1  3  0.0  0.0  0.82  1.0
  Au  Au2  3  0.0  0.0  0.27  1.0
  Au  Au3  3  0.0  0.0  0.55  1.0

Y Zr Au Au
YZrAu2 crystallizes in the trigonal R3m space group. Y(1) is bonded in a 4-coordinate geometry to one Zr(1), four equivalent Au(2), and six equivalent Au(1) atoms. The Y(1)-Zr(1) bond length is 2.16 Å. There are three shorter (2.91 Å) and one longer (3.27 Å) Y(1)-Au(2) bond length. There are three shorter (3.16 Å) and three longer (3.80 Å) Y(1)-Au(1) bond lengths. Zr(1) is bonded in a 4-coordinate geometry to one Y(1) and four equivalent Au(1) atoms. There are three shorter (2.91 Å) and one longer (3.27 Å) Zr(1)-Au(1) bond length. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 14-coordinate geometry to six equivalent Y(1), four equivalent Zr(1), and four equivalent Au(2) atoms. There are three shorter (2.91 Å) and one longer (3.27 Å) Au(1)-Au(2) bond length. In the second Au site, Au(2) is bonded in a 4-coordinate geometry to four equivalent Y(1) and four equivalent Au(1) atoms.