data_HfIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   134.81
_cell_angle_beta   134.81
_cell_angle_gamma   65.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIr2Se
_chemical_formula_sum   'Hf1 Ir2 Se1'
_cell_volume   66.74
_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  0.97  0.0  0.15  1.0
  Ir  Ir1  1  0.0  0.0  0.3  1.0
  Ir  Ir2  1  0.0  0.97  0.15  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_HfIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   5.13
_cell_angle_alpha   112.59
_cell_angle_beta   112.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIr2Se
_chemical_formula_sum   'Hf1 Ir2 Se1'
_cell_volume   66.74
_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  0.15  0.18  0.18  1.0
  Ir  Ir1  1  0.18  0.15  0.18  1.0
  Ir  Ir2  1  0.3  0.3  0.3  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Hf Ir Ir Se
HfIr2Se crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one HfIr2Se cluster. Hf(1) is bonded in a single-bond geometry to one Ir(1), one Ir(2), and one Se(1) atom. The Hf(1)-Ir(1) bond length is 0.67 Å. The Hf(1)-Ir(2) bond length is 0.17 Å. The Hf(1)-Se(1) bond length is 0.89 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted single-bond geometry to one Hf(1) atom. In the second Ir site, Ir(2) is bonded in a single-bond geometry to one Hf(1) and one Se(1) atom. The Ir(2)-Se(1) bond length is 0.89 Å. Se(1) is bonded in a 2-coordinate geometry to one Hf(1) and one Ir(2) atom.