data_Hf3Sc5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   11.27
_cell_angle_alpha   118.19
_cell_angle_beta   118.19
_cell_angle_gamma   30.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Sc5
_chemical_formula_sum   'Hf3 Sc5'
_cell_volume   187.43
_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  0.72  0.0  0.05  1.0
  Hf  Hf1  1  0.57  0.0  0.45  1.0
  Hf  Hf2  1  0.8  0.0  0.28  1.0
  Sc  Sc3  1  0.28  0.0  0.9  1.0
  Sc  Sc4  1  0.66  0.0  0.37  1.0
  Sc  Sc5  1  0.59  0.0  0.42  1.0
  Sc  Sc6  1  0.29  0.0  0.86  1.0
  Sc  Sc7  1  0.64  0.0  0.77  1.0

data_Hf3Sc5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   6.1
_cell_length_c   9.96
_cell_angle_alpha   85.53
_cell_angle_beta   80.62
_cell_angle_gamma   74.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Sc5
_chemical_formula_sum   'Hf3 Sc5'
_cell_volume   187.43
_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  0.12  0.45  1.0
  Hf  Hf1  1  0.0  0.51  0.28  1.0
  Hf  Hf2  1  0.0  0.67  0.05  1.0
  Sc  Sc3  1  0.0  0.17  0.42  1.0
  Sc  Sc4  1  0.0  0.29  0.37  1.0
  Sc  Sc5  1  0.0  0.38  0.9  1.0
  Sc  Sc6  1  0.0  0.43  0.86  1.0
  Sc  Sc7  1  0.0  0.87  0.77  1.0

Hf Hf Hf Sc Sc Sc Sc Sc
Hf Hf Hf Sc Sc Sc Sc Sc 0 6 o o - 0 3 o o - 0 2 o o o 0 7 o o - 1 5 o o o 1 7 o o o 2 4 o o o 3 6 o o o 3 7 o o o 3 7 - o o 4 5 o o o 6 7 o o o 6 7 - o o 7 7 + - o 
Sc5Hf3 crystallizes in the triclinic P1 space group. There are five inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Sc(4), one Sc(5), and one Hf(1) atom. The Sc(1)-Sc(4) bond length is 0.49 Å. The Sc(1)-Sc(5) bond length is 3.46 Å. The Sc(1)-Hf(1) bond length is 2.39 Å. In the second Sc site, Sc(2) is bonded in a linear geometry to one Sc(3) and one Hf(3) atom. The Sc(2)-Sc(3) bond length is 0.84 Å. The Sc(2)-Hf(3) bond length is 1.56 Å. In the third Sc site, Sc(3) is bonded in a distorted linear geometry to one Sc(2) and one Hf(2) atom. The Sc(3)-Hf(2) bond length is 0.37 Å. In the fourth Sc site, Sc(4) is bonded in a single-bond geometry to one Sc(1), one Sc(5), and one Hf(1) atom. The Sc(4)-Sc(5) bond length is 2.82 Å. The Sc(4)-Hf(1) bond length is 2.45 Å. In the fifth Sc site, Sc(5) is bonded in a 6-coordinate geometry to one Sc(1), one Sc(4), two equivalent Sc(5), one Hf(1), and one Hf(2) atom. Both Sc(5)-Sc(5) bond lengths are 3.25 Å. The Sc(5)-Hf(1) bond length is 2.99 Å. The Sc(5)-Hf(2) bond length is 3.42 Å. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to one Sc(1), one Sc(4), one Sc(5), one Hf(3), and two equivalent Hf(1) atoms. The Hf(1)-Hf(3) bond length is 2.47 Å. Both Hf(1)-Hf(1) bond lengths are 3.25 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Sc(3) and one Sc(5) atom. In the third Hf site, Hf(3) is bonded in a distorted single-bond geometry to one Sc(2) and one Hf(1) atom.