data_Hf2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ReIr
_chemical_formula_sum   'Hf2 Re1 Ir1'
_cell_volume   70.07
_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  0.91  0.91  0.91  1.0
  Hf  Hf1  1  0.64  0.64  0.64  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.27  0.27  0.27  1.0

data_Hf2ReIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   11.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf2ReIr
_chemical_formula_sum   'Hf6 Re3 Ir3'
_cell_volume   210.2
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.09  1.0
  Hf  Hf1  3  0.0  0.0  0.36  1.0
  Re  Re2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.73  1.0

Hf Hf Re Ir
Hf Hf Re Ir 0 2 + + + 0 1 + o o 0 1 o + o 0 1 o o + 0 1 o o o 0 3 + + o 0 3 + o + 0 3 o + + 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 - o o 
Hf2ReIr crystallizes in the trigonal R3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Re(1) and three equivalent Ir(1) atoms. The Hf(1)-Re(1) bond length is 1.04 Å. All Hf(1)-Ir(1) bond lengths are 2.69 Å. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to three equivalent Re(1) and three equivalent Ir(1) atoms. All Hf(2)-Re(1) bond lengths are 2.69 Å. All Hf(2)-Ir(1) bond lengths are 2.69 Å. Re(1) is bonded in a single-bond geometry to one Hf(1), three equivalent Hf(2), and four equivalent Ir(1) atoms. There are three shorter (2.76 Å) and one longer (3.08 Å) Re(1)-Ir(1) bond length. Ir(1) is bonded in a 10-coordinate geometry to three equivalent Hf(1), three equivalent Hf(2), and four equivalent Re(1) atoms.