data_HfFe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83
_cell_length_b   8.83
_cell_length_c   8.83
_cell_angle_alpha   18.3
_cell_angle_beta   18.3
_cell_angle_gamma   18.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2Ru
_chemical_formula_sum   'Hf1 Fe2 Ru1'
_cell_volume   59.26
_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  Hf2  1  0.0  0.0  0.02  1.0
  Fe  Fe0  1  0.0  0.0  0.39  1.0
  Fe  Fe1  1  0.0  0.0  0.65  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_HfFe2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   2.81
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   100.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfFe2Ru
_chemical_formula_sum   'Hf2 Fe4 Ru2'
_cell_volume   118.52
_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  0.98  1.0
  Fe  Fe1  2  -0.0  0.0  0.35  1.0
  Fe  Fe2  2  -0.0  0.0  0.61  1.0
  Ru  Ru3  2  0.0  0.0  0.0  1.0

Hf Fe Fe Ru
Hf Fe Fe Ru 0 3 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o + 
HfRuFe2 crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a single-bond geometry to one Ru(1) and one Fe(1) atom. The Hf(1)-Ru(1) bond length is 0.17 Å. The Hf(1)-Fe(1) bond length is 3.29 Å. Ru(1) is bonded in a single-bond geometry to one Hf(1) and one Fe(2) atom. The Ru(1)-Fe(2) bond length is 3.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Hf(1), one Fe(2), and six equivalent Fe(1) atoms to form distorted FeHfFe7 hexagonal bipyramids that share corners with six equivalent Fe(1)HfFe7 hexagonal bipyramids, edges with six equivalent Fe(2)Fe7Ru hexagonal bipyramids, and edges with twelve equivalent Fe(1)HfFe7 hexagonal bipyramids. The Fe(1)-Fe(2) bond length is 2.25 Å. All Fe(1)-Fe(1) bond lengths are 2.81 Å. In the second Fe site, Fe(2) is bonded to one Ru(1), one Fe(1), and six equivalent Fe(2) atoms to form distorted FeFe7Ru hexagonal bipyramids that share corners with six equivalent Fe(2)Fe7Ru hexagonal bipyramids, edges with six equivalent Fe(1)HfFe7 hexagonal bipyramids, and edges with twelve equivalent Fe(2)Fe7Ru hexagonal bipyramids. All Fe(2)-Fe(2) bond lengths are 2.81 Å.