data_HfTa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   4.5
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Ir
_chemical_formula_sum   'Hf1 Ta2 Ir1'
_cell_volume   71.05
_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  0.0  1.0
  Ta  Ta2  1  0.66  0.0  0.37  1.0
  Ta  Ta3  1  0.0  0.25  0.37  1.0
  Ir  Ir1  1  0.66  0.25  0.0  1.0

data_HfTa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.5
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Ir
_chemical_formula_sum   'Hf1 Ta2 Ir1'
_cell_volume   71.05
_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  0.0  1.0
  Ta  Ta1  1  0.0  0.25  0.37  1.0
  Ta  Ta2  1  0.66  0.0  0.37  1.0
  Ir  Ir3  1  0.66  0.25  -0.0  1.0

Hf Ta Ta Ir
Hf Ta Ta Ir 0 3 - o o 1 2 + o o 
HfTa2Ir crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one HfTa2Ir cluster. Hf(1) is bonded in a distorted single-bond geometry to one Ta(1), one Ta(2), and one Ir(1) atom. The Hf(1)-Ta(1) bond length is 2.10 Å. The Hf(1)-Ta(2) bond length is 2.11 Å. The Hf(1)-Ir(1) bond length is 1.60 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 3-coordinate geometry to one Hf(1), one Ta(2), and one Ir(1) atom. The Ta(1)-Ta(2) bond length is 1.60 Å. The Ta(1)-Ir(1) bond length is 2.11 Å. In the second Ta site, Ta(2) is bonded in a 3-coordinate geometry to one Hf(1), one Ta(1), and one Ir(1) atom. The Ta(2)-Ir(1) bond length is 2.10 Å. Ir(1) is bonded in a distorted single-bond geometry to one Hf(1), one Ta(1), and one Ta(2) atom.