data_HfRe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.72
_cell_length_b   9.72
_cell_length_c   9.72
_cell_angle_alpha   16.53
_cell_angle_beta   16.53
_cell_angle_gamma   16.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2Ir
_chemical_formula_sum   'Hf1 Re2 Ir1'
_cell_volume   64.89
_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
  Re  Re2  1  0.0  0.0  0.74  1.0
  Re  Re3  1  0.0  0.0  0.02  1.0
  Ir  Ir1  1  0.0  0.0  0.38  1.0

data_HfRe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   2.8
_cell_length_c   9.72
_cell_angle_alpha   90.0
_cell_angle_beta   99.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfRe2Ir
_chemical_formula_sum   'Hf2 Re4 Ir2'
_cell_volume   129.78
_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
  Re  Re1  2  0.0  0.0  0.26  1.0
  Re  Re2  2  0.0  0.0  0.98  1.0
  Ir  Ir3  2  0.0  0.0  0.62  1.0

Hf Re Re Ir
Hf Re Re Ir 0 2 o o o 0 1 o o - 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o + 3 3 o + - 3 3 + - o 3 3 + o - 
HfRe2Ir crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a single-bond geometry to one Re(1) and one Re(2) atom. The Hf(1)-Re(1) bond length is 2.52 Å. The Hf(1)-Re(2) bond length is 0.18 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a single-bond geometry to one Hf(1) and one Ir(1) atom. The Re(1)-Ir(1) bond length is 3.51 Å. In the second Re site, Re(2) is bonded in a single-bond geometry to one Hf(1) and one Ir(1) atom. The Re(2)-Ir(1) bond length is 3.51 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one Re(1); one Re(2); and six Ir(1,1) atoms to form a mixture of edge and corner-sharing IrRe2Ir6 hexagonal bipyramids. All Ir(1)-Ir(1,1) bond lengths are 2.80 Å. In the second Ir site, Ir(1) is bonded to one Re(1); one Re(2); and six Ir(1,1) atoms to form a mixture of edge and corner-sharing IrRe2Ir6 hexagonal bipyramids. The Ir(1)-Re(1) bond length is 3.51 Å. The Ir(1)-Re(2) bond length is 3.51 Å. Both Ir(1)-Ir(1) bond lengths are 2.80 Å.