data_HfSiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiRu2
_chemical_formula_sum   'Hf1 Si1 Ru2'
_cell_volume   59.53
_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  0.0  0.0  0.06  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.56  0.56  0.72  1.0
  Ru  Ru2  1  0.56  0.56  0.39  1.0

data_HfSiRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSiRu2
_chemical_formula_sum   'Hf2 Si2 Ru4'
_cell_volume   119.05
_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
  Hf  Hf0  2  0.0  0.0  0.06  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  2  0.06  0.5  0.39  1.0
  Ru  Ru3  2  0.06  0.5  0.72  1.0

Hf Si Ru Ru
HfRu2Si crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a single-bond geometry to four equivalent Ru(2) and one Si(1) atom. There are a spread of Hf(1)-Ru(2) bond distances ranging from 2.82-3.21 Å. The Hf(1)-Si(1) bond length is 0.35 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 5-coordinate geometry to one Ru(2) and four equivalent Si(1) atoms. The Ru(1)-Ru(2) bond length is 2.01 Å. There are a spread of Ru(1)-Si(1) bond distances ranging from 2.58-3.00 Å. In the second Ru site, Ru(2) is bonded in a 9-coordinate geometry to four equivalent Hf(1), one Ru(1), and four equivalent Ru(2) atoms. All Ru(2)-Ru(2) bond lengths are 3.12 Å. Si(1) is bonded in a single-bond geometry to one Hf(1) and four equivalent Ru(1) atoms.