data_Hf2TaRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaRu
_chemical_formula_sum   'Hf2 Ta1 Ru1'
_cell_volume   74.32
_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  0.62  0.62  0.48  1.0
  Hf  Hf1  1  0.62  0.62  0.62  1.0
  Ta  Ta3  1  0.0  0.0  0.55  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_Hf2TaRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2TaRu
_chemical_formula_sum   'Hf4 Ta2 Ru2'
_cell_volume   148.65
_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  0.12  0.5  0.48  1.0
  Hf  Hf1  2  0.12  0.5  0.62  1.0
  Ta  Ta2  2  0.0  0.0  0.55  1.0
  Ru  Ru3  2  0.0  0.0  0.0  1.0

Hf Hf Ta Ru
Hf Hf Ta Ru 0 1 o o o 0 2 + + o 0 3 + + o 1 2 + + o 1 3 + + + 1 3 + o + 1 3 o + + 1 3 o o + 2 3 o o + 3 3 + o o 3 3 o + o 
Hf2TaRu crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Hf(2), one Ta(1), and one Ru(1) atom. The Hf(1)-Hf(2) bond length is 1.01 Å. The Hf(1)-Ta(1) bond length is 1.82 Å. The Hf(1)-Ru(1) bond length is 3.85 Å. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one Hf(1), one Ta(1), and three equivalent Ru(1) atoms. The Hf(2)-Ta(1) bond length is 1.82 Å. There is one shorter (3.20 Å) and two longer (3.56 Å) Hf(2)-Ru(1) bond lengths. Ta(1) is bonded in a 2-coordinate geometry to one Hf(1), one Hf(2), and one Ru(1) atom. The Ta(1)-Ru(1) bond length is 3.18 Å. Ru(1) is bonded in a 9-coordinate geometry to one Hf(1), three equivalent Hf(2), one Ta(1), and four equivalent Ru(1) atoms. All Ru(1)-Ru(1) bond lengths are 3.23 Å.