data_YHfCuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHfCuAu
_chemical_formula_sum   'Y1 Hf1 Cu1 Au1'
_cell_volume   76.81
_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  0.06  0.06  0.06  1.0
  Hf  Hf2  1  0.37  0.37  0.37  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.69  0.69  0.69  1.0

data_YHfCuAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YHfCuAu
_chemical_formula_sum   'Y3 Hf3 Cu3 Au3'
_cell_volume   230.42
_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  0.94  1.0
  Hf  Hf1  3  0.0  0.0  0.63  1.0
  Cu  Cu2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.31  1.0

Y Hf Cu Au
Y Hf Cu Au 0 2 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o - - 2 3 - o - 2 3 - - o 
YHfAuCu crystallizes in the trigonal R3m space group. Y(1) is bonded in a single-bond geometry to three equivalent Au(1) and one Cu(1) atom. All Y(1)-Au(1) bond lengths are 2.80 Å. The Y(1)-Cu(1) bond length is 0.71 Å. Hf(1) is bonded in a 3-coordinate geometry to four equivalent Au(1) atoms. There are three shorter (2.76 Å) and one longer (3.66 Å) Hf(1)-Au(1) bond length. Au(1) is bonded in a 10-coordinate geometry to three equivalent Y(1), four equivalent Hf(1), and three equivalent Cu(1) atoms. All Au(1)-Cu(1) bond lengths are 2.76 Å. Cu(1) is bonded in a single-bond geometry to one Y(1) and three equivalent Au(1) atoms.