data_Hf3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   3.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ir
_chemical_formula_sum   'Hf3 Ir1'
_cell_volume   76.85
_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
  Hf  Hf1  1  0.0  0.43  0.63  1.0
  Hf  Hf2  1  0.43  0.0  0.63  1.0
  Ir  Ir3  1  0.43  0.43  0.0  1.0

data_Hf3Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   3.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf3Ir
_chemical_formula_sum   'Hf6 Ir2'
_cell_volume   153.71
_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  4  0.21  0.21  0.63  1.0
  Hf  Hf1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.43  0.0  0.0  1.0

Hf Hf Hf Ir
Hf3Ir crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 13-coordinate geometry to two equivalent Hf(1), eight equivalent Hf(2), and three equivalent Ir(1) atoms. Both Hf(1)-Hf(1) bond lengths are 3.26 Å. There are a spread of Hf(1)-Hf(2) bond distances ranging from 2.40-3.45 Å. There is one shorter (2.94 Å) and two longer (3.47 Å) Hf(1)-Ir(1) bond lengths. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to four equivalent Hf(1) and one Ir(1) atom. The Hf(2)-Ir(1) bond length is 2.40 Å. Ir(1) is bonded in a 2-coordinate geometry to two equivalent Hf(2) and three equivalent Hf(1) atoms.