data_Hf2MgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgIr
_chemical_formula_sum   'Hf2 Mg1 Ir1'
_cell_volume   77.47
_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  0.61  0.61  0.07  1.0
  Hf  Hf1  1  0.0  0.0  0.14  1.0
  Mg  Mg3  1  0.0  0.0  0.29  1.0
  Ir  Ir2  1  0.61  0.61  0.67  1.0

data_Hf2MgIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2MgIr
_chemical_formula_sum   'Hf4 Mg2 Ir2'
_cell_volume   154.94
_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  0.14  1.0
  Hf  Hf1  2  0.11  0.5  0.07  1.0
  Mg  Mg2  2  0.0  0.0  0.29  1.0
  Ir  Ir3  2  0.11  0.5  0.67  1.0

Hf Hf Mg Ir
MgHf2Ir crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a single-bond geometry to one Hf(2) and one Ir(1) atom. The Mg(1)-Hf(2) bond length is 1.11 Å. The Mg(1)-Ir(1) bond length is 3.38 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Hf(2) and one Ir(1) atom. The Hf(1)-Hf(2) bond length is 1.83 Å. The Hf(1)-Ir(1) bond length is 2.97 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Mg(1) and one Hf(1) atom. Ir(1) is bonded in a 6-coordinate geometry to one Mg(1), one Hf(1), and four equivalent Ir(1) atoms. All Ir(1)-Ir(1) bond lengths are 3.23 Å.