data_HfScNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   4.87
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   100.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScNb2
_chemical_formula_sum   'Hf1 Sc1 Nb2'
_cell_volume   80.67
_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  0.96  0.0  0.82  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.97  0.44  0.13  1.0
  Nb  Nb2  1  0.95  0.44  0.5  1.0

data_HfScNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.87
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   100.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScNb2
_chemical_formula_sum   'Hf1 Sc1 Nb2'
_cell_volume   80.67
_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  0.96  0.0  0.82  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.95  0.44  0.5  1.0
  Nb  Nb3  1  0.97  0.44  0.13  1.0

Hf Sc Nb Nb
Hf Sc Nb Nb 0 1 + o + 1 2 - o o 2 3 o o o 
ScHfNb2 crystallizes in the triclinic P1 space group. Sc(1) is bonded in a distorted single-bond geometry to one Hf(1) and two equivalent Nb(1) atoms. The Sc(1)-Hf(1) bond length is 1.03 Å. There is one shorter (2.26 Å) and one longer (2.86 Å) Sc(1)-Nb(1) bond length. Hf(1) is bonded in a distorted single-bond geometry to one Sc(1) and two equivalent Nb(2) atoms. There is one shorter (2.78 Å) and one longer (3.28 Å) Hf(1)-Nb(2) bond length. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to two equivalent Sc(1) and one Nb(2) atom. The Nb(1)-Nb(2) bond length is 2.15 Å. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to two equivalent Hf(1), one Nb(1), and two equivalent Nb(2) atoms. Both Nb(2)-Nb(2) bond lengths are 2.94 Å.