data_Y2HfCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   148.18
_cell_angle_beta   132.34
_cell_angle_gamma   58.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfCu
_chemical_formula_sum   'Y2 Hf1 Cu1'
_cell_volume   97.56
_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  0.98  1.0
  Y  Y3  1  0.73  0.0  0.13  1.0
  Hf  Hf1  1  0.0  0.55  0.24  1.0
  Cu  Cu0  1  0.0  0.0  0.71  1.0

data_Y2HfCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.11
_cell_length_c   6.32
_cell_angle_alpha   113.83
_cell_angle_beta   105.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfCu
_chemical_formula_sum   'Y2 Hf1 Cu1'
_cell_volume   97.56
_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  Y0  1  0.0  0.13  0.39  1.0
  Y  Y1  1  0.0  0.98  0.98  1.0
  Hf  Hf2  1  0.45  0.69  0.69  1.0
  Cu  Cu3  1  0.0  0.71  0.71  1.0

Y Y Hf Cu
Y Y Hf Cu 0 3 o o o 0 1 - o + 1 2 + - o 1 3 + o o 2 3 o + o 2 3 o o - 
Y2HfCu crystallizes in the triclinic P1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a single-bond geometry to one Y(2) and one Cu(1) atom. The Y(1)-Y(2) bond length is 2.42 Å. The Y(1)-Cu(1) bond length is 1.67 Å. In the second Y site, Y(2) is bonded in a 4-coordinate geometry to one Y(1), one Hf(1), and two equivalent Cu(1) atoms. The Y(2)-Hf(1) bond length is 2.87 Å. There is one shorter (2.87 Å) and one longer (3.46 Å) Y(2)-Cu(1) bond length. Hf(1) is bonded in a distorted linear geometry to one Y(2) and two equivalent Cu(1) atoms. There is one shorter (1.60 Å) and one longer (1.88 Å) Hf(1)-Cu(1) bond length. Cu(1) is bonded in a 3-coordinate geometry to one Y(1), two equivalent Y(2), and two equivalent Hf(1) atoms.