data_Hf2TaRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaRu
_chemical_formula_sum   'Hf2 Ta1 Ru1'
_cell_volume   75.34
_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  0.76  0.0  0.77  1.0
  Hf  Hf1  1  0.76  0.0  0.98  1.0
  Ta  Ta3  1  0.0  0.0  0.37  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_Hf2TaRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaRu
_chemical_formula_sum   'Hf2 Ta1 Ru1'
_cell_volume   75.34
_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  0.76  0.0  0.77  1.0
  Hf  Hf1  1  0.76  0.0  0.98  1.0
  Ta  Ta2  1  0.0  0.0  0.37  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Hf Hf Ta Ru
Hf Hf Ta Ru 0 3 + o + 0 1 o o o 0 2 + o o 1 3 + o + 1 2 + o + 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o o 
Hf2TaRu crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to one Hf(2) and one Ta(1) atom. The Hf(1)-Hf(2) bond length is 1.85 Å. The Hf(1)-Ta(1) bond length is 3.52 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Hf(1) and one Ru(1) atom. The Hf(2)-Ru(1) bond length is 0.74 Å. Ta(1) is bonded in a 6-coordinate geometry to one Hf(1), four equivalent Ta(1), and one Ru(1) atom. All Ta(1)-Ta(1) bond lengths are 3.01 Å. The Ta(1)-Ru(1) bond length is 3.25 Å. Ru(1) is bonded in a single-bond geometry to one Hf(2) and one Ta(1) atom.