data_Hf3Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Sc
_chemical_formula_sum   'Hf6 Sc2'
_cell_volume   183.14
_cell_formula_units_Z   2
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  0.84  0.26  0.0  1.0
  Hf  Hf1  1  0.84  0.42  0.0  1.0
  Hf  Hf2  1  0.26  0.0  0.84  1.0
  Hf  Hf3  1  0.0  0.84  0.26  1.0
  Hf  Hf4  1  0.0  0.84  0.42  1.0
  Hf  Hf5  1  0.42  0.0  0.84  1.0
  Sc  Sc6  1  0.84  0.84  0.84  1.0
  Sc  Sc7  1  0.0  0.0  0.0  1.0

data_Hf3Sc
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.03
_cell_length_b   8.03
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Hf3Sc
_chemical_formula_sum   'Hf18 Sc6'
_cell_volume   549.41
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.0  0.58  0.42  1.0
  Hf  Hf1  9  0.14  0.7  0.7  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Sc  Sc3  3  0.0  0.0  0.84  1.0

Hf Hf Hf Hf Hf Hf Sc Sc
ScHf3 crystallizes in the trigonal R3 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted tetrahedral geometry to one Sc(2) and three equivalent Hf(2) atoms. The Sc(1)-Sc(2) bond length is 1.58 Å. All Sc(1)-Hf(2) bond lengths are 2.55 Å. In the second Sc site, Sc(2) is bonded in a tetrahedral geometry to one Sc(1) and three equivalent Hf(1) atoms. All Sc(2)-Hf(1) bond lengths are 1.73 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted bent 150 degrees geometry to one Sc(2) and one Hf(2) atom. The Hf(1)-Hf(2) bond length is 0.91 Å. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one Sc(1) and one Hf(1) atom.