data_Hf2Sc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.35
_cell_length_b   13.35
_cell_length_c   13.35
_cell_angle_alpha   13.73
_cell_angle_beta   13.73
_cell_angle_gamma   13.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Sc3
_chemical_formula_sum   'Hf2 Sc3'
_cell_volume   116.63
_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  0.87  1.0
  Hf  Hf1  1  0.0  0.0  0.79  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.04  1.0
  Sc  Sc4  1  0.0  0.0  0.62  1.0

data_Hf2Sc3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   3.19
_cell_length_c   13.35
_cell_angle_alpha   90.0
_cell_angle_beta   97.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2Sc3
_chemical_formula_sum   'Hf4 Sc6'
_cell_volume   233.27
_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  0.21  1.0
  Hf  Hf1  2  -0.0  0.0  0.13  1.0
  Sc  Sc2  2  -0.0  0.0  0.38  1.0
  Sc  Sc3  2  -0.0  0.0  0.0  1.0
  Sc  Sc4  2  -0.0  0.0  0.96  1.0

Hf Hf Sc Sc Sc
Hf Hf Sc Sc Sc 0 1 o o o 1 4 o o o 2 3 o o o 
Sc3Hf2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Sc3Hf2 clusters. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a linear geometry to one Sc(2) and one Hf(1) atom. The Sc(1)-Sc(2) bond length is 0.49 Å. The Sc(1)-Hf(1) bond length is 1.73 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Sc(1) atom. In the third Sc site, Sc(3) is bonded in a single-bond geometry to one Hf(2) atom. The Sc(3)-Hf(2) bond length is 2.23 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a linear geometry to one Sc(1) and one Hf(2) atom. The Hf(1)-Hf(2) bond length is 1.11 Å. In the second Hf site, Hf(2) is bonded in a distorted linear geometry to one Sc(3) and one Hf(1) atom.