data_Hf3Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   5.07
_cell_length_c   11.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Sc
_chemical_formula_sum   'Hf6 Sc2'
_cell_volume   181.37
_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  0.53  0.14  1.0
  Hf  Hf1  1  0.61  0.53  0.36  1.0
  Hf  Hf2  1  0.0  0.53  0.6  1.0
  Hf  Hf3  1  0.61  0.53  0.79  1.0
  Hf  Hf4  1  0.61  0.0  0.21  1.0
  Hf  Hf5  1  0.0  0.0  0.45  1.0
  Sc  Sc6  1  0.61  0.0  0.66  1.0
  Sc  Sc7  1  0.0  0.0  0.84  1.0

data_Hf3Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.07
_cell_length_c   11.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Sc
_chemical_formula_sum   'Hf6 Sc2'
_cell_volume   181.37
_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  0.53  0.14  1.0
  Hf  Hf1  1  -0.0  0.53  0.6  1.0
  Hf  Hf2  1  0.0  0.0  0.45  1.0
  Hf  Hf3  1  0.61  0.0  0.21  1.0
  Hf  Hf4  1  0.61  0.53  0.36  1.0
  Hf  Hf5  1  0.61  0.53  0.79  1.0
  Sc  Sc6  1  0.0  0.0  0.84  1.0
  Sc  Sc7  1  0.61  0.0  0.66  1.0

Hf Hf Hf Hf Hf Hf Sc Sc
ScHf3 is beta Plutonium-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 12-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Hf(4), two equivalent Hf(6), and four equivalent Hf(3) atoms. Both Sc(1)-Sc(1) bond lengths are 3.21 Å. There is one shorter (2.35 Å) and one longer (2.77 Å) Sc(1)-Sc(2) bond length. There is one shorter (2.76 Å) and one longer (3.06 Å) Sc(1)-Hf(4) bond length. There is one shorter (2.67 Å) and one longer (3.05 Å) Sc(1)-Hf(6) bond length. There are a spread of Sc(1)-Hf(3) bond distances ranging from 2.77-3.40 Å. In the second Sc site, Sc(2) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), one Hf(1), and four equivalent Hf(4) atoms. Both Sc(2)-Sc(2) bond lengths are 3.21 Å. The Sc(2)-Hf(1) bond length is 4.09 Å. There are a spread of Sc(2)-Hf(4) bond distances ranging from 2.74-3.38 Å. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 10-coordinate geometry to one Sc(2), one Hf(4), two equivalent Hf(1), two equivalent Hf(2), and four equivalent Hf(5) atoms. The Hf(1)-Hf(4) bond length is 4.09 Å. Both Hf(1)-Hf(1) bond lengths are 3.21 Å. There is one shorter (2.81 Å) and one longer (3.17 Å) Hf(1)-Hf(2) bond length. There are a spread of Hf(1)-Hf(5) bond distances ranging from 2.79-3.42 Å. In the second Hf site, Hf(2) is bonded to two equivalent Hf(1), two equivalent Hf(2), two equivalent Hf(3), two equivalent Hf(5), and four equivalent Hf(6) atoms to form a mixture of distorted corner and face-sharing HfHf12 cuboctahedra. Both Hf(2)-Hf(2) bond lengths are 3.21 Å. There is one shorter (2.91 Å) and one longer (3.27 Å) Hf(2)-Hf(3) bond length. There is one shorter (2.92 Å) and one longer (3.21 Å) Hf(2)-Hf(5) bond length. There are a spread of Hf(2)-Hf(6) bond distances ranging from 2.85-3.47 Å. In the third Hf site, Hf(3) is bonded in a 12-coordinate geometry to four equivalent Sc(1), two equivalent Hf(2), two equivalent Hf(3), two equivalent Hf(4), and two equivalent Hf(6) atoms. Both Hf(3)-Hf(3) bond lengths are 3.21 Å. There is one shorter (2.48 Å) and one longer (2.88 Å) Hf(3)-Hf(4) bond length. There is one shorter (2.88 Å) and one longer (3.17 Å) Hf(3)-Hf(6) bond length. In the fourth Hf site, Hf(4) is bonded in a 11-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Hf(1), two equivalent Hf(3), and two equivalent Hf(4) atoms. Both Hf(4)-Hf(4) bond lengths are 3.21 Å. In the fifth Hf site, Hf(5) is bonded in a 10-coordinate geometry to two equivalent Hf(2), two equivalent Hf(5), two equivalent Hf(6), and four equivalent Hf(1) atoms. Both Hf(5)-Hf(5) bond lengths are 3.21 Å. There is one shorter (2.98 Å) and one longer (3.32 Å) Hf(5)-Hf(6) bond length. In the sixth Hf site, Hf(6) is bonded in a 12-coordinate geometry to two equivalent Sc(1), two equivalent Hf(3), two equivalent Hf(5), two equivalent Hf(6), and four equivalent Hf(2) atoms. Both Hf(6)-Hf(6) bond lengths are 3.21 Å.