data_Hf3Re5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Re5
_chemical_formula_sum   'Hf6 Re10'
_cell_volume   283.78
_cell_formula_units_Z   2
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  0.45  0.69  0.87  1.0
  Hf  Hf1  1  0.57  0.22  0.29  1.0
  Hf  Hf2  1  0.1  0.0  0.87  1.0
  Hf  Hf3  1  0.55  0.69  0.29  1.0
  Hf  Hf4  1  0.87  0.0  0.29  1.0
  Hf  Hf5  1  0.43  0.22  0.87  1.0
  Re  Re6  1  0.2  0.39  0.29  1.0
  Re  Re7  1  0.82  0.51  0.87  1.0
  Re  Re8  1  0.6  0.0  0.29  1.0
  Re  Re9  1  0.8  0.39  0.87  1.0
  Re  Re10  1  0.0  0.6  0.0  1.0
  Re  Re11  1  0.0  0.6  0.58  1.0
  Re  Re12  1  0.98  0.3  0.0  1.0
  Re  Re13  1  0.98  0.3  0.58  1.0
  Re  Re14  1  0.37  0.0  0.87  1.0
  Re  Re15  1  0.18  0.51  0.29  1.0

data_Hf3Re5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.16
_cell_length_b   7.97
_cell_length_c   7.97
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Re5
_chemical_formula_sum   'Hf6 Re10'
_cell_volume   283.78
_cell_formula_units_Z   2
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  0.29  0.55  0.69  1.0
  Hf  Hf1  1  0.29  0.57  0.22  1.0
  Hf  Hf2  1  0.29  0.87  0.0  1.0
  Hf  Hf3  1  0.87  0.1  0.0  1.0
  Hf  Hf4  1  0.87  0.43  0.22  1.0
  Hf  Hf5  1  0.87  0.45  0.69  1.0
  Re  Re6  1  -0.0  0.98  0.3  1.0
  Re  Re7  1  -0.0  -0.0  0.6  1.0
  Re  Re8  1  0.29  0.18  0.51  1.0
  Re  Re9  1  0.29  0.2  0.39  1.0
  Re  Re10  1  0.29  0.6  0.0  1.0
  Re  Re11  1  0.58  -0.0  0.6  1.0
  Re  Re12  1  0.58  0.98  0.3  1.0
  Re  Re13  1  0.87  0.37  0.0  1.0
  Re  Re14  1  0.87  0.8  0.39  1.0
  Re  Re15  1  0.87  0.82  0.51  1.0

Hf Hf Hf Hf Hf Hf Re Re Re Re Re Re Re Re Re Re
Hf Hf Hf Hf Hf Hf Re Re Re Re Re Re Re Re Re Re 0 15 o o + 0 6 o o + 0 8 o + + 0 14 o + o 0 3 o o o 0 3 o o + 1 8 o o o 2 14 o o o 2 5 o o o 3 15 o o o 3 6 o o o 3 8 o + o 3 4 o + o 4 12 o o o 4 13 o o o 4 8 o o o 5 14 o o o 6 15 o o o 6 12 - o o 6 13 - o o 7 9 o o o 7 10 + o + 7 11 + o o 9 11 + o o 9 12 o o + 9 13 o o o 10 11 o o - 10 12 - o o 11 15 o o o 11 13 - o o 12 13 o o - 12 15 + o o 13 15 + o o 
Hf3Re5 crystallizes in the triclinic P1 space group. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 3-coordinate geometry to one Hf(4), one Re(10), and one Re(9) atom. The Hf(1)-Hf(4) bond length is 2.31 Å. The Hf(1)-Re(10) bond length is 2.86 Å. The Hf(1)-Re(9) bond length is 2.89 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Re(3) atom. The Hf(2)-Re(3) bond length is 1.88 Å. In the third Hf site, Hf(3) is bonded in a distorted single-bond geometry to one Re(6), one Re(7), and one Re(9) atom. The Hf(3)-Re(6) bond length is 3.23 Å. The Hf(3)-Re(7) bond length is 3.04 Å. The Hf(3)-Re(9) bond length is 2.12 Å. In the fourth Hf site, Hf(4) is bonded in a 1-coordinate geometry to one Hf(1) and one Re(3) atom. The Hf(4)-Re(3) bond length is 2.33 Å. In the fifth Hf site, Hf(5) is bonded in a 3-coordinate geometry to one Re(3), one Re(7), and one Re(8) atom. The Hf(5)-Re(3) bond length is 2.12 Å. The Hf(5)-Re(7) bond length is 2.57 Å. The Hf(5)-Re(8) bond length is 2.57 Å. In the sixth Hf site, Hf(6) is bonded in a distorted single-bond geometry to one Re(9) atom. The Hf(6)-Re(9) bond length is 1.52 Å. There are ten inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted single-bond geometry to one Re(10) and one Re(7) atom. The Re(1)-Re(10) bond length is 1.08 Å. The Re(1)-Re(7) bond length is 2.11 Å. In the second Re site, Re(2) is bonded in a distorted single-bond geometry to one Re(4), one Re(5), and one Re(6) atom. The Re(2)-Re(4) bond length is 0.96 Å. The Re(2)-Re(5) bond length is 1.43 Å. The Re(2)-Re(6) bond length is 1.96 Å. In the third Re site, Re(3) is bonded in a 3-coordinate geometry to one Hf(2), one Hf(4), and one Hf(5) atom. In the fourth Re site, Re(4) is bonded in a distorted single-bond geometry to one Re(2) and one Re(7) atom. The Re(4)-Re(7) bond length is 2.02 Å. In the fifth Re site, Re(5) is bonded in a 1-coordinate geometry to one Re(2), one Re(6), and one Re(7) atom. The Re(5)-Re(6) bond length is 2.17 Å. The Re(5)-Re(7) bond length is 2.33 Å. In the sixth Re site, Re(6) is bonded in a 5-coordinate geometry to one Hf(3), one Re(10), one Re(2), one Re(5), and one Re(8) atom. The Re(6)-Re(10) bond length is 2.42 Å. The Re(6)-Re(8) bond length is 2.33 Å. In the seventh Re site, Re(7) is bonded in a 7-coordinate geometry to one Hf(3), one Hf(5), one Re(1), one Re(10), one Re(4), one Re(5), and one Re(8) atom. The Re(7)-Re(10) bond length is 2.23 Å. The Re(7)-Re(8) bond length is 2.17 Å. In the eighth Re site, Re(8) is bonded in a 1-coordinate geometry to one Hf(5), one Re(6), and one Re(7) atom. In the ninth Re site, Re(9) is bonded in a distorted single-bond geometry to one Hf(1), one Hf(3), and one Hf(6) atom. In the tenth Re site, Re(10) is bonded in a distorted single-bond geometry to one Hf(1), one Re(1), one Re(6), and one Re(7) atom.