data_Hf7Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   5.05
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf7Sc
_chemical_formula_sum   'Hf7 Sc1'
_cell_volume   180.02
_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  0.53  0.11  1.0
  Hf  Hf1  1  0.6  0.53  0.34  1.0
  Hf  Hf2  1  0.0  0.53  0.56  1.0
  Hf  Hf3  1  0.6  0.53  0.81  1.0
  Hf  Hf4  1  0.6  0.0  0.18  1.0
  Hf  Hf5  1  0.0  0.0  0.41  1.0
  Hf  Hf6  1  0.6  0.0  0.66  1.0
  Sc  Sc7  1  0.0  0.0  0.84  1.0

data_Hf7Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.05
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf7Sc
_chemical_formula_sum   'Hf7 Sc1'
_cell_volume   180.02
_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  0.53  0.11  1.0
  Hf  Hf1  1  -0.0  0.53  0.56  1.0
  Hf  Hf2  1  0.0  0.0  0.41  1.0
  Hf  Hf3  1  0.6  0.0  0.18  1.0
  Hf  Hf4  1  0.6  0.0  0.66  1.0
  Hf  Hf5  1  0.6  0.53  0.34  1.0
  Hf  Hf6  1  0.6  0.53  0.81  1.0
  Sc  Sc7  1  0.0  0.0  0.84  1.0

Hf Hf Hf Hf Hf Hf Hf Sc
ScHf7 crystallizes in the triclinic P1 space group. Sc(1) is bonded in a 1-coordinate geometry to one Hf(5), one Hf(7), two equivalent Hf(1), and four equivalent Hf(4) atoms. The Sc(1)-Hf(5) bond length is 3.97 Å. The Sc(1)-Hf(7) bond length is 2.42 Å. There is one shorter (3.77 Å) and one longer (3.95 Å) Sc(1)-Hf(1) bond length. There are a spread of Sc(1)-Hf(4) bond distances ranging from 2.73-3.30 Å. There are seven inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent Sc(1), two equivalent Hf(1), two equivalent Hf(2), two equivalent Hf(4), and four equivalent Hf(5) atoms to form distorted HfHf10Sc2 cuboctahedra that share corners with four equivalent Hf(2)Hf12 cuboctahedra, corners with four equivalent Hf(3)Hf12 cuboctahedra, corners with six equivalent Hf(1)Hf10Sc2 cuboctahedra, edges with two equivalent Hf(2)Hf12 cuboctahedra, edges with two equivalent Hf(3)Hf12 cuboctahedra, edges with four equivalent Hf(6)Hf12 cuboctahedra, faces with two equivalent Hf(2)Hf12 cuboctahedra, faces with two equivalent Hf(6)Hf12 cuboctahedra, and faces with four equivalent Hf(1)Hf10Sc2 cuboctahedra. Both Hf(1)-Hf(1) bond lengths are 3.20 Å. There is one shorter (2.94 Å) and one longer (3.28 Å) Hf(1)-Hf(2) bond length. There is one shorter (3.50 Å) and one longer (3.79 Å) Hf(1)-Hf(4) bond length. There are a spread of Hf(1)-Hf(5) bond distances ranging from 2.84-3.39 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 distorted HfHf12 cuboctahedra that share corners with four equivalent Hf(1)Hf10Sc2 cuboctahedra, corners with four equivalent Hf(3)Hf12 cuboctahedra, corners with six equivalent Hf(2)Hf12 cuboctahedra, edges with two equivalent Hf(1)Hf10Sc2 cuboctahedra, edges with two equivalent Hf(3)Hf12 cuboctahedra, edges with four equivalent Hf(6)Hf12 cuboctahedra, faces with two equivalent Hf(1)Hf10Sc2 cuboctahedra, faces with two equivalent Hf(3)Hf12 cuboctahedra, faces with four equivalent Hf(2)Hf12 cuboctahedra, and faces with four equivalent Hf(6)Hf12 cuboctahedra. Both Hf(2)-Hf(2) bond lengths are 3.20 Å. There is one shorter (2.70 Å) and one longer (3.06 Å) Hf(2)-Hf(3) bond length. There is one shorter (3.00 Å) and one longer (3.22 Å) Hf(2)-Hf(5) bond length. There are a spread of Hf(2)-Hf(6) bond distances ranging from 2.80-3.36 Å. In the third Hf site, Hf(3) is bonded to two equivalent Hf(2), two equivalent Hf(3), two equivalent Hf(4), two equivalent Hf(6), and four equivalent Hf(7) atoms to form distorted HfHf12 cuboctahedra that share corners with four equivalent Hf(1)Hf10Sc2 cuboctahedra, corners with four equivalent Hf(2)Hf12 cuboctahedra, corners with six equivalent Hf(3)Hf12 cuboctahedra, edges with two equivalent Hf(1)Hf10Sc2 cuboctahedra, edges with two equivalent Hf(2)Hf12 cuboctahedra, faces with two equivalent Hf(2)Hf12 cuboctahedra, faces with four equivalent Hf(3)Hf12 cuboctahedra, and faces with six equivalent Hf(6)Hf12 cuboctahedra. Both Hf(3)-Hf(3) bond lengths are 3.20 Å. There is one shorter (3.11 Å) and one longer (3.43 Å) Hf(3)-Hf(4) bond length. There is one shorter (2.91 Å) and one longer (3.14 Å) Hf(3)-Hf(6) bond length. There are a spread of Hf(3)-Hf(7) bond distances ranging from 2.93-3.47 Å. In the fourth Hf site, Hf(4) is bonded in a 12-coordinate geometry to four equivalent Sc(1), two equivalent Hf(1), two equivalent Hf(3), two equivalent Hf(4), and two equivalent Hf(7) atoms. Both Hf(4)-Hf(4) bond lengths are 3.20 Å. There is one shorter (2.94 Å) and one longer (3.17 Å) Hf(4)-Hf(7) bond length. In the fifth Hf site, Hf(5) is bonded in a 11-coordinate geometry to one Sc(1), 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 3.20 Å. There is one shorter (2.83 Å) and one longer (3.17 Å) Hf(5)-Hf(6) bond length. In the sixth Hf site, Hf(6) is bonded to two equivalent Hf(3), two equivalent Hf(5), two equivalent Hf(6), two equivalent Hf(7), and four equivalent Hf(2) atoms to form distorted HfHf12 cuboctahedra that share corners with six equivalent Hf(6)Hf12 cuboctahedra, edges with four equivalent Hf(1)Hf10Sc2 cuboctahedra, edges with four equivalent Hf(2)Hf12 cuboctahedra, faces with two equivalent Hf(1)Hf10Sc2 cuboctahedra, faces with four equivalent Hf(2)Hf12 cuboctahedra, faces with four equivalent Hf(6)Hf12 cuboctahedra, and faces with six equivalent Hf(3)Hf12 cuboctahedra. Both Hf(6)-Hf(6) bond lengths are 3.20 Å. There is one shorter (3.06 Å) and one longer (3.38 Å) Hf(6)-Hf(7) bond length. In the seventh Hf site, Hf(7) is bonded in a 1-coordinate geometry to one Sc(1), two equivalent Hf(4), two equivalent Hf(6), and four equivalent Hf(3) atoms.