data_YHf2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Si
_chemical_formula_sum   'Y1 Hf2 Si1'
_cell_volume   86.38
_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  0.1  0.0  0.0  1.0
  Hf  Hf0  1  0.55  0.78  0.57  1.0
  Hf  Hf1  1  0.55  0.22  0.57  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_YHf2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   110.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Si
_chemical_formula_sum   'Y1 Hf2 Si1'
_cell_volume   86.38
_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  0.1  0.0  1.0
  Hf  Hf1  1  0.57  0.55  0.22  1.0
  Hf  Hf2  1  0.57  0.55  0.78  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Y Hf Hf Si
YHf2Si crystallizes in the triclinic P1 space group. Y(1) is bonded in a single-bond geometry to two equivalent Hf(2) and one Si(1) atom. There is one shorter (2.67 Å) and one longer (2.92 Å) Y(1)-Hf(2) bond length. The Y(1)-Si(1) bond length is 0.55 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 3-coordinate geometry to two equivalent Hf(2) and two equivalent Si(1) atoms. There is one shorter (2.33 Å) and one longer (3.08 Å) Hf(1)-Hf(2) bond length. There is one shorter (2.67 Å) and one longer (2.92 Å) Hf(1)-Si(1) bond length. In the second Hf site, Hf(2) is bonded in a 8-coordinate geometry to two equivalent Y(1), two equivalent Hf(1), two equivalent Hf(2), and two equivalent Si(1) atoms. Both Hf(2)-Hf(2) bond lengths are 3.14 Å. There is one shorter (3.32 Å) and one longer (3.52 Å) Hf(2)-Si(1) bond length. Si(1) is bonded in a single-bond geometry to one Y(1), two equivalent Hf(1), and two equivalent Hf(2) atoms.