data_HfSiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.14
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   91.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiRu2
_chemical_formula_sum   'Hf1 Si1 Ru2'
_cell_volume   59.52
_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
  Hf  Hf0  1  0.9  0.0  0.04  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.44  0.57  0.69  1.0
  Ru  Ru2  1  0.48  0.57  0.39  1.0

data_HfSiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.14
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   91.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiRu2
_chemical_formula_sum   'Hf1 Si1 Ru2'
_cell_volume   59.52
_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
  Hf  Hf0  1  0.9  0.0  0.04  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.44  0.57  0.69  1.0
  Ru  Ru3  1  0.48  0.57  0.39  1.0

Hf Si Ru Ru
Hf Si Ru Ru 0 1 + o o 2 3 o o o 
HfRu2Si crystallizes in the triclinic P1 space group. Hf(1) is bonded in a single-bond geometry to two equivalent Ru(1), two equivalent Ru(2), and one Si(1) atom. There is one shorter (2.86 Å) and one longer (3.09 Å) Hf(1)-Ru(1) bond length. There is one shorter (2.87 Å) and one longer (3.10 Å) Hf(1)-Ru(2) bond length. The Hf(1)-Si(1) bond length is 0.41 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 11-coordinate geometry to two equivalent Hf(1), one Ru(2), four equivalent Ru(1), and four equivalent Si(1) atoms. The Ru(1)-Ru(2) bond length is 1.87 Å. There are two shorter (3.12 Å) and two longer (3.14 Å) Ru(1)-Ru(1) bond lengths. There are a spread of Ru(1)-Si(1) bond distances ranging from 2.70-3.08 Å. In the second Ru site, Ru(2) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Ru(1) atom. Si(1) is bonded in a single-bond geometry to one Hf(1) and four equivalent Ru(1) atoms.