data_Y2HfCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfCu
_chemical_formula_sum   'Y2 Hf1 Cu1'
_cell_volume   93.36
_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  0.6  0.6  0.6  1.0
  Y  Y3  1  0.8  0.8  0.8  1.0
  Hf  Hf1  1  0.4  0.4  0.4  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Y2HfCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y2HfCu
_chemical_formula_sum   'Y6 Hf3 Cu3'
_cell_volume   280.09
_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  0.2  1.0
  Y  Y1  3  0.0  0.0  0.4  1.0
  Hf  Hf2  3  0.0  0.0  0.6  1.0
  Cu  Cu3  3  0.0  0.0  0.0  1.0

Y Y Hf Cu
Y Y Hf Cu 0 2 o o o 0 2 o + o 0 2 + o o 0 2 o o + 0 3 o + + 0 3 + o + 0 3 + + o 0 1 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 + + + 1 3 + + o 1 3 o + + 1 3 + o + 2 3 o o + 2 3 o + o 2 3 + o o 
Y2HfCu crystallizes in the trigonal R3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 5-coordinate geometry to one Y(2), four equivalent Hf(1), and three equivalent Cu(1) atoms. The Y(1)-Y(2) bond length is 2.49 Å. There is one shorter (2.49 Å) and three longer (3.38 Å) Y(1)-Hf(1) bond lengths. All Y(1)-Cu(1) bond lengths are 3.05 Å. In the second Y site, Y(2) is bonded in a distorted single-bond geometry to one Y(1), three equivalent Hf(1), and one Cu(1) atom. All Y(2)-Hf(1) bond lengths are 3.05 Å. The Y(2)-Cu(1) bond length is 2.49 Å. Hf(1) is bonded in a 10-coordinate geometry to three equivalent Y(2), four equivalent Y(1), and three equivalent Cu(1) atoms. All Hf(1)-Cu(1) bond lengths are 3.06 Å. Cu(1) is bonded in a 1-coordinate geometry to one Y(2), three equivalent Y(1), and three equivalent Hf(1) atoms.