data_YHf2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   131.21
_cell_angle_beta   131.21
_cell_angle_gamma   71.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Fe
_chemical_formula_sum   'Y1 Hf2 Fe1'
_cell_volume   81.31
_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  0.18  0.14  1.0
  Hf  Hf1  1  0.18  0.0  0.14  1.0
  Hf  Hf2  1  0.0  0.0  0.28  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_YHf2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   5.28
_cell_angle_alpha   114.4
_cell_angle_beta   114.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Fe
_chemical_formula_sum   'Y1 Hf2 Fe1'
_cell_volume   81.31
_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  0.96  0.14  0.96  1.0
  Hf  Hf1  1  0.14  0.96  0.96  1.0
  Hf  Hf2  1  0.28  0.28  0.28  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Y Hf Hf Fe
Y Hf Hf Fe 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 
YHf2Fe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one YHf2Fe cluster. Y(1) is bonded in a single-bond geometry to one Hf(2) and one Fe(1) atom. The Y(1)-Hf(2) bond length is 1.54 Å. The Y(1)-Fe(1) bond length is 0.72 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(2) and one Fe(1) atom. The Hf(1)-Hf(2) bond length is 1.54 Å. The Hf(1)-Fe(1) bond length is 0.72 Å. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to one Y(1), one Hf(1), and one Fe(1) atom. The Hf(2)-Fe(1) bond length is 1.49 Å. Fe(1) is bonded in a water-like geometry to one Y(1), one Hf(1), and one Hf(2) atom.