data_HfSc2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Tc
_chemical_formula_sum   'Hf1 Sc2 Tc1'
_cell_volume   79.28
_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  0.86  0.0  0.0  1.0
  Sc  Sc1  1  0.43  0.8  0.57  1.0
  Sc  Sc2  1  0.43  0.2  0.57  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

data_HfSc2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   113.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Tc
_chemical_formula_sum   'Hf1 Sc2 Tc1'
_cell_volume   79.28
_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  0.86  0.0  1.0
  Sc  Sc1  1  0.57  0.43  0.2  1.0
  Sc  Sc2  1  0.57  0.43  0.8  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

Hf Sc Sc Tc
Hf Sc Sc Tc 0 3 + o o 0 1 o - - 1 2 o + o 2 3 o o + 
Sc2HfTc crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Hf(1), and two equivalent Tc(1) atoms. Both Sc(1)-Sc(1) bond lengths are 3.15 Å. There is one shorter (2.08 Å) and one longer (3.17 Å) Sc(1)-Sc(2) bond length. There is one shorter (2.47 Å) and one longer (2.75 Å) Sc(1)-Hf(1) bond length. There is one shorter (3.15 Å) and one longer (3.38 Å) Sc(1)-Tc(1) bond length. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to two equivalent Sc(1) and two equivalent Tc(1) atoms. There is one shorter (2.47 Å) and one longer (2.75 Å) Sc(2)-Tc(1) bond length. Hf(1) is bonded in a single-bond geometry to two equivalent Sc(1) and one Tc(1) atom. The Hf(1)-Tc(1) bond length is 0.71 Å. Tc(1) is bonded in a single-bond geometry to two equivalent Sc(1), two equivalent Sc(2), and one Hf(1) atom.