data_HfFe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2Ir
_chemical_formula_sum   'Hf1 Fe2 Ir1'
_cell_volume   55.99
_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  Hf2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.4  0.4  0.2  1.0
  Fe  Fe1  1  0.4  0.4  0.94  1.0
  Ir  Ir3  1  0.0  0.0  0.57  1.0

data_HfFe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfFe2Ir
_chemical_formula_sum   'Hf2 Fe4 Ir2'
_cell_volume   111.98
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.4  0.0  0.2  1.0
  Fe  Fe2  2  0.4  0.0  0.94  1.0
  Ir  Ir3  2  0.0  0.0  0.57  1.0

Hf Fe Fe Ir
Hf Fe Fe Ir 0 2 - o - 0 2 o - - 0 2 o o - 0 1 o o o 0 3 o o - 1 2 o o - 1 3 + o o 1 3 o + o 1 3 o o o 2 3 + o o 2 3 o + o 2 3 o o o 3 3 + o o 3 3 o + o 
HfFe2Ir crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a 1-coordinate geometry to one Fe(2), three equivalent Fe(1), and one Ir(1) atom. The Hf(1)-Fe(2) bond length is 1.64 Å. There is one shorter (2.12 Å) and two longer (2.46 Å) Hf(1)-Fe(1) bond lengths. The Hf(1)-Ir(1) bond length is 3.08 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to three equivalent Hf(1), one Fe(2), and three equivalent Ir(1) atoms. The Fe(1)-Fe(2) bond length is 1.83 Å. There is one shorter (3.09 Å) and two longer (3.33 Å) Fe(1)-Ir(1) bond lengths. In the second Fe site, Fe(2) is bonded in a 1-coordinate geometry to one Hf(1), one Fe(1), and three equivalent Ir(1) atoms. There is one shorter (3.09 Å) and two longer (3.33 Å) Fe(2)-Ir(1) bond lengths. Ir(1) is bonded in a 11-coordinate geometry to one Hf(1), three equivalent Fe(1), three equivalent Fe(2), and four equivalent Ir(1) atoms. All Ir(1)-Ir(1) bond lengths are 2.80 Å.