data_HfScRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScRu2
_chemical_formula_sum   'Hf1 Sc1 Ru2'
_cell_volume   72.34
_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  0.47  0.47  0.58  1.0
  Sc  Sc3  1  0.0  0.0  0.85  1.0
  Ru  Ru1  1  0.0  0.0  0.26  1.0
  Ru  Ru2  1  0.47  0.47  0.85  1.0

data_HfScRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfScRu2
_chemical_formula_sum   'Hf2 Sc2 Ru4'
_cell_volume   144.67
_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  0.47  0.0  0.58  1.0
  Sc  Sc1  2  0.0  0.0  0.85  1.0
  Ru  Ru2  2  0.0  0.0  0.26  1.0
  Ru  Ru3  2  0.47  0.0  0.85  1.0

Hf Sc Ru Ru
Hf Sc Ru Ru 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 + o o 0 0 o + o 0 3 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 o o + 2 2 + o o 2 2 o + o 
ScHfRu2 crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a distorted square co-planar geometry to one Ru(1) and four equivalent Ru(2) atoms. The Sc(1)-Ru(1) bond length is 3.46 Å. There are a spread of Sc(1)-Ru(2) bond distances ranging from 1.96-2.20 Å. Hf(1) is bonded in a distorted single-bond geometry to one Ru(2) and four equivalent Ru(1) atoms. The Hf(1)-Ru(2) bond length is 2.32 Å. There are a spread of Hf(1)-Ru(1) bond distances ranging from 3.28-3.43 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 9-coordinate geometry to one Sc(1), four equivalent Hf(1), and four equivalent Ru(1) atoms. All Ru(1)-Ru(1) bond lengths are 2.94 Å. In the second Ru site, Ru(2) is bonded to four equivalent Sc(1) and one Hf(1) atom to form a mixture of corner and edge-sharing RuHfSc4 square pyramids.