data_Ba2HfSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   10.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfSc
_chemical_formula_sum   'Ba2 Hf1 Sc1'
_cell_volume   140.62
_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
  Ba  Ba0  1  0.8  0.8  0.83  1.0
  Ba  Ba1  1  0.8  0.8  0.06  1.0
  Hf  Hf2  1  0.0  0.0  0.44  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

data_Ba2HfSc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   10.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2HfSc
_chemical_formula_sum   'Ba4 Hf2 Sc2'
_cell_volume   281.25
_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
  Ba  Ba0  2  0.3  0.5  0.06  1.0
  Ba  Ba1  2  0.3  0.5  0.83  1.0
  Hf  Hf2  2  0.0  0.0  0.44  1.0
  Sc  Sc3  2  0.0  0.0  0.0  1.0

Ba Ba Hf Sc
Ba2ScHf crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Sc(1) and one Hf(1) atom. The Ba(1)-Sc(1) bond length is 2.16 Å. The Ba(1)-Hf(1) bond length is 4.29 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Sc(1) and one Hf(1) atom. The Ba(2)-Sc(1) bond length is 1.23 Å. The Ba(2)-Hf(1) bond length is 4.29 Å. Sc(1) is bonded in a 1-coordinate geometry to one Ba(1) and one Ba(2) atom. Hf(1) is bonded to one Ba(1), one Ba(2), and four equivalent Hf(1) atoms to form a mixture of edge and corner-sharing HfBa2Hf4 octahedra. The corner-sharing octahedra are not tilted. All Hf(1)-Hf(1) bond lengths are 3.59 Å.