data_YHfCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHfCu2
_chemical_formula_sum   'Y1 Hf1 Cu2'
_cell_volume   74.47
_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
  Hf  Hf2  1  0.0  0.0  0.49  1.0
  Cu  Cu0  1  0.23  0.0  0.97  1.0
  Cu  Cu1  1  0.23  0.0  0.02  1.0

data_YHfCu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.27
_cell_length_b   6.99
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   93.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   YHfCu2
_chemical_formula_sum   'Y1 Hf1 Cu2'
_cell_volume   74.47
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Y0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.5  0.0  1.0
  Cu  Cu2  2  0.23  0.03  0.0  1.0

Y Hf Cu Cu
Y Hf Cu Cu 0 2 o o - 0 3 o o o 0 1 o o o 0 1 o o - 1 1 o + o 1 1 + o o 1 3 o o o 1 3 o o + 1 2 o o - 1 2 o o o 2 3 o o + 
YHfCu2 crystallizes in the triclinic P1 space group. Y(1) is bonded in a 2-coordinate geometry to two equivalent Hf(1), one Cu(1), and one Cu(2) atom. There is one shorter (3.46 Å) and one longer (3.53 Å) Y(1)-Hf(1) bond length. The Y(1)-Cu(1) bond length is 0.79 Å. The Y(1)-Cu(2) bond length is 0.78 Å. Hf(1) is bonded to two equivalent Y(1), four equivalent Hf(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing HfY2Hf4Cu2 hexagonal bipyramids. All Hf(1)-Hf(1) bond lengths are 3.27 Å. The Hf(1)-Cu(1) bond length is 3.41 Å. The Hf(1)-Cu(2) bond length is 3.41 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one Y(1), one Hf(1), and one Cu(2) atom. The Cu(1)-Cu(2) bond length is 0.35 Å. In the second Cu site, Cu(2) is bonded in a distorted L-shaped geometry to one Y(1), one Hf(1), and one Cu(1) atom.