data_HfSc3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc3Al
_chemical_formula_sum   'Hf1 Sc3 Al1'
_cell_volume   130.93
_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  Hf3  1  0.54  0.54  0.54  1.0
  Sc  Sc0  1  0.0  0.54  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.54  1.0
  Sc  Sc2  1  0.54  0.0  0.0  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0

data_HfSc3Al
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfSc3Al
_chemical_formula_sum   'Hf3 Sc9 Al3'
_cell_volume   392.79
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  3  0.0  0.0  0.54  1.0
  Sc  Sc1  9  0.03  0.51  0.51  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0

Hf Sc Sc Sc Al
Hf Sc Sc Sc Al 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 0 4 + + + 1 4 o o o 1 4 o + o 2 4 o o o 2 4 o o + 3 4 o o o 3 4 + o o 
Sc3HfAl is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Sc(1) is bonded in a distorted linear geometry to four equivalent Hf(1) and two equivalent Al(1) atoms. There are a spread of Sc(1)-Hf(1) bond distances ranging from 3.31-3.87 Å. There is one shorter (2.34 Å) and one longer (2.74 Å) Sc(1)-Al(1) bond length. Hf(1) is bonded to twelve equivalent Sc(1) atoms to form HfSc12 cuboctahedra that share corners with twelve equivalent Hf(1)Sc12 cuboctahedra, faces with six equivalent Hf(1)Sc12 cuboctahedra, and faces with eight equivalent Al(1)Sc6 octahedra. Al(1) is bonded to six equivalent Sc(1) atoms to form AlSc6 octahedra that share corners with six equivalent Al(1)Sc6 octahedra and faces with eight equivalent Hf(1)Sc12 cuboctahedra. The corner-sharing octahedra are not tilted.