data_Hf4Os5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.03
_cell_length_b   8.03
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Os5
_chemical_formula_sum   'Hf8 Os10'
_cell_volume   309.27
_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  0.0  0.0  0.77  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.06  0.0  0.15  1.0
  Hf  Hf3  1  0.47  0.38  0.15  1.0
  Hf  Hf4  1  0.49  0.57  0.15  1.0
  Hf  Hf5  1  0.97  0.0  0.38  1.0
  Hf  Hf6  1  0.51  0.57  0.38  1.0
  Hf  Hf7  1  0.53  0.38  0.38  1.0
  Os  Os8  1  0.45  0.0  0.15  1.0
  Os  Os9  1  0.77  0.12  0.15  1.0
  Os  Os10  1  0.79  0.84  0.15  1.0
  Os  Os11  1  0.58  0.0  0.38  1.0
  Os  Os12  1  0.21  0.84  0.38  1.0
  Os  Os13  1  0.23  0.12  0.38  1.0
  Os  Os14  1  0.0  0.64  0.77  1.0
  Os  Os15  1  0.02  0.32  0.0  1.0
  Os  Os16  1  0.02  0.32  0.77  1.0
  Os  Os17  1  0.0  0.64  0.0  1.0

data_Hf4Os5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.53
_cell_length_b   8.03
_cell_length_c   8.03
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Os5
_chemical_formula_sum   'Hf8 Os10'
_cell_volume   309.27
_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  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.15  0.06  0.0  1.0
  Hf  Hf2  1  0.15  0.47  0.38  1.0
  Hf  Hf3  1  0.15  0.49  0.57  1.0
  Hf  Hf4  1  0.38  0.51  0.57  1.0
  Hf  Hf5  1  0.38  0.53  0.38  1.0
  Hf  Hf6  1  0.38  0.97  0.0  1.0
  Hf  Hf7  1  0.77  0.0  0.0  1.0
  Os  Os8  1  0.0  0.0  0.64  1.0
  Os  Os9  1  0.0  0.02  0.32  1.0
  Os  Os10  1  0.15  0.45  0.0  1.0
  Os  Os11  1  0.15  0.77  0.12  1.0
  Os  Os12  1  0.15  0.79  0.84  1.0
  Os  Os13  1  0.38  0.21  0.84  1.0
  Os  Os14  1  0.38  0.23  0.12  1.0
  Os  Os15  1  0.38  0.58  0.0  1.0
  Os  Os16  1  0.77  0.0  0.64  1.0
  Os  Os17  1  0.77  0.02  0.32  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Os Os Os Os Os Os Os Os Os Os
Hf Hf Hf Hf Hf Hf Hf Hf Os Os Os Os Os Os Os Os Os Os 0 1 o o + 1 2 o o o 1 10 - - o 2 5 - o o 2 10 - - o 2 12 o - o 2 13 o o o 3 4 o o o 3 7 o o o 4 6 o o o 5 13 + o o 5 10 o - o 6 7 o o o 8 11 o o o 8 9 o o o 8 12 o - o 9 11 o o o 9 15 + o o 11 12 o - o 12 17 o o o 12 14 o o o 12 13 o + o 14 17 o o + 15 16 o o - 
Hf4Os5 crystallizes in the triclinic P1 space group. There are eight inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one Hf(2), one Hf(6), one Os(6), one Os(7), and one Os(9) atom. The Hf(1)-Hf(2) bond length is 1.29 Å. The Hf(1)-Hf(6) bond length is 2.13 Å. The Hf(1)-Os(6) bond length is 2.64 Å. The Hf(1)-Os(7) bond length is 2.91 Å. The Hf(1)-Os(9) bond length is 2.50 Å. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(3), one Os(2), one Os(3), and one Os(8) atom. The Hf(2)-Hf(3) bond length is 0.96 Å. The Hf(2)-Os(2) bond length is 2.59 Å. The Hf(2)-Os(3) bond length is 1.74 Å. The Hf(2)-Os(8) bond length is 2.50 Å. In the third Hf site, Hf(3) is bonded in a 2-coordinate geometry to one Hf(2), one Hf(6), one Os(3), one Os(5), and one Os(6) atom. The Hf(3)-Hf(6) bond length is 1.47 Å. The Hf(3)-Os(3) bond length is 1.89 Å. The Hf(3)-Os(5) bond length is 2.53 Å. The Hf(3)-Os(6) bond length is 1.75 Å. In the fourth Hf site, Hf(4) is bonded in a 3-coordinate geometry to one Hf(5), one Hf(8), and one Os(6) atom. The Hf(4)-Hf(5) bond length is 1.48 Å. The Hf(4)-Hf(8) bond length is 1.38 Å. The Hf(4)-Os(6) bond length is 2.41 Å. In the fifth Hf site, Hf(5) is bonded in a 3-coordinate geometry to one Hf(4), one Hf(7), and one Os(3) atom. The Hf(5)-Hf(7) bond length is 1.31 Å. The Hf(5)-Os(3) bond length is 2.29 Å. In the sixth Hf site, Hf(6) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(3), one Os(2), one Os(3), one Os(5), and one Os(6) atom. The Hf(6)-Os(2) bond length is 2.59 Å. The Hf(6)-Os(3) bond length is 1.90 Å. The Hf(6)-Os(5) bond length is 2.80 Å. The Hf(6)-Os(6) bond length is 1.76 Å. In the seventh Hf site, Hf(7) is bonded in a 4-coordinate geometry to one Hf(5), one Hf(8), one Os(3), and one Os(4) atom. The Hf(7)-Hf(8) bond length is 1.61 Å. The Hf(7)-Os(3) bond length is 2.52 Å. The Hf(7)-Os(4) bond length is 3.18 Å. In the eighth Hf site, Hf(8) is bonded in a 3-coordinate geometry to one Hf(4), one Hf(7), and one Os(6) atom. The Hf(8)-Os(6) bond length is 2.29 Å. There are ten inequivalent Os sites. In the first Os site, Os(1) is bonded in a 1-coordinate geometry to one Os(2), one Os(4), and one Os(5) atom. The Os(1)-Os(2) bond length is 2.28 Å. The Os(1)-Os(4) bond length is 1.67 Å. The Os(1)-Os(5) bond length is 2.15 Å. In the second Os site, Os(2) is bonded in a 6-coordinate geometry to one Hf(2), one Hf(6), one Os(1), one Os(3), one Os(4), and one Os(8) atom. The Os(2)-Os(3) bond length is 2.38 Å. The Os(2)-Os(4) bond length is 1.87 Å. The Os(2)-Os(8) bond length is 1.97 Å. In the third Os site, Os(3) is bonded in a 5-coordinate geometry to one Hf(2), one Hf(3), one Hf(5), one Hf(6), one Hf(7), and one Os(2) atom. In the fourth Os site, Os(4) is bonded in a 2-coordinate geometry to one Hf(7), one Os(1), one Os(2), and one Os(5) atom. The Os(4)-Os(5) bond length is 2.61 Å. In the fifth Os site, Os(5) is bonded in a 7-coordinate geometry to one Hf(3), one Hf(6), one Os(1), one Os(10), one Os(4), one Os(6), and one Os(7) atom. The Os(5)-Os(10) bond length is 2.68 Å. The Os(5)-Os(6) bond length is 2.24 Å. The Os(5)-Os(7) bond length is 2.68 Å. In the sixth Os site, Os(6) is bonded in a 2-coordinate geometry to one Hf(1), one Hf(3), one Hf(4), one Hf(6), one Hf(8), and one Os(5) atom. In the seventh Os site, Os(7) is bonded in a 2-coordinate geometry to one Hf(1), one Os(10), and one Os(5) atom. The Os(7)-Os(10) bond length is 1.29 Å. In the eighth Os site, Os(8) is bonded in a 3-coordinate geometry to one Hf(2), one Os(2), and one Os(9) atom. The Os(8)-Os(9) bond length is 1.29 Å. In the ninth Os site, Os(9) is bonded in a distorted L-shaped geometry to one Hf(1) and one Os(8) atom. In the tenth Os site, Os(10) is bonded in a distorted single-bond geometry to one Os(5) and one Os(7) atom.