data_YHf2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Fe
_chemical_formula_sum   'Y1 Hf2 Fe1'
_cell_volume   80.85
_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  0.42  0.42  0.0  1.0
  Hf  Hf1  1  0.0  0.42  0.72  1.0
  Hf  Hf2  1  0.42  0.0  0.72  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_YHf2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YHf2Fe
_chemical_formula_sum   'Y2 Hf4 Fe2'
_cell_volume   161.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.42  0.0  0.0  1.0
  Hf  Hf1  4  0.21  0.21  0.72  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0

Y Hf Hf Fe
Y Hf Hf Fe 0 1 o o - 0 2 o o - 1 3 o o + 2 3 o o + 
YHf2Fe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two YHf2Fe clusters. Y(1) is bonded in a 2-coordinate geometry to two equivalent Hf(1) atoms. Both Y(1)-Hf(1) bond lengths are 2.27 Å. Hf(1) is bonded in a 1-coordinate geometry to one Y(1) and one Fe(1) atom. The Hf(1)-Fe(1) bond length is 2.27 Å. Fe(1) is bonded in a 2-coordinate geometry to two equivalent Hf(1) atoms.