data_HfSc2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.47
_cell_length_b   10.47
_cell_length_c   10.47
_cell_angle_alpha   17.09
_cell_angle_beta   17.09
_cell_angle_gamma   17.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Nb
_chemical_formula_sum   'Hf1 Sc2 Nb1'
_cell_volume   86.58
_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  0.0  0.48  1.0
  Sc  Sc2  1  0.0  0.0  0.83  1.0
  Sc  Sc3  1  0.0  0.0  0.12  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0

data_HfSc2Nb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   3.11
_cell_length_c   10.47
_cell_angle_alpha   90.0
_cell_angle_beta   99.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSc2Nb
_chemical_formula_sum   'Hf2 Sc4 Nb2'
_cell_volume   173.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.52  1.0
  Sc  Sc1  2  0.0  0.0  0.17  1.0
  Sc  Sc2  2  0.0  0.0  0.88  1.0
  Nb  Nb3  2  0.0  0.0  0.0  1.0

Hf Sc Sc Nb
Sc2HfNb crystallizes in the monoclinic Cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Hf(1) and one Nb(1) atom. The Sc(1)-Hf(1) bond length is 3.69 Å. The Sc(1)-Nb(1) bond length is 1.80 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Hf(1) and one Nb(1) atom. The Sc(2)-Hf(1) bond length is 3.69 Å. The Sc(2)-Nb(1) bond length is 1.29 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one Sc(1); one Sc(2); and six Hf(1,1) atoms to form a mixture of edge and corner-sharing HfHf6Sc2 hexagonal bipyramids. All Hf(1)-Hf(1,1) bond lengths are 3.11 Å. In the second Hf site, Hf(1) is bonded to one Sc(1); one Sc(2); and six Hf(1,1) atoms to form a mixture of edge and corner-sharing HfHf6Sc2 hexagonal bipyramids. The Hf(1)-Sc(1) bond length is 3.69 Å. The Hf(1)-Sc(2) bond length is 3.69 Å. Both Hf(1)-Hf(1) bond lengths are 3.11 Å. Nb(1) is bonded in a linear geometry to one Sc(1) and one Sc(2) atom.