data_Hf2ScIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   145.37
_cell_angle_beta   131.05
_cell_angle_gamma   61.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScIr
_chemical_formula_sum   'Hf2 Sc1 Ir1'
_cell_volume   79.32
_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  0.0  0.37  0.9  1.0
  Hf  Hf1  1  0.0  0.0  0.07  1.0
  Sc  Sc3  1  0.0  0.0  0.75  1.0
  Ir  Ir2  1  0.0  0.37  0.03  1.0

data_Hf2ScIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.74
_cell_length_c   5.72
_cell_angle_alpha   114.47
_cell_angle_beta   107.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScIr
_chemical_formula_sum   'Hf2 Sc1 Ir1'
_cell_volume   79.32
_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  0.1  0.46  0.46  1.0
  Hf  Hf1  1  0.93  0.93  0.93  1.0
  Sc  Sc2  1  0.25  0.25  0.25  1.0
  Ir  Ir3  1  0.97  0.34  0.34  1.0

Hf Hf Sc Ir
Hf Hf Sc Ir 0 3 o o + 1 2 o o - 2 3 o o + 
ScHf2Ir crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ScHf2Ir cluster. Sc(1) is bonded in a distorted single-bond geometry to one Hf(2) and one Ir(1) atom. The Sc(1)-Hf(2) bond length is 1.84 Å. The Sc(1)-Ir(1) bond length is 1.21 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Ir(1) atom. The Hf(1)-Ir(1) bond length is 0.72 Å. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one Sc(1) atom. Ir(1) is bonded in a 2-coordinate geometry to one Sc(1) and one Hf(1) atom.