data_Ca2HfSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   10.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfSc
_chemical_formula_sum   'Ca2 Hf1 Sc1'
_cell_volume   121.7
_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
  Ca  Ca0  1  0.72  0.72  0.06  1.0
  Ca  Ca1  1  0.0  0.0  0.88  1.0
  Hf  Hf2  1  0.72  0.72  0.44  1.0
  Sc  Sc3  1  0.0  0.0  0.34  1.0

data_Ca2HfSc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   10.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2HfSc
_chemical_formula_sum   'Ca4 Hf2 Sc2'
_cell_volume   243.4
_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
  Ca  Ca0  2  0.0  0.0  0.88  1.0
  Ca  Ca1  2  0.22  0.5  0.06  1.0
  Hf  Hf2  2  0.22  0.5  0.44  1.0
  Sc  Sc3  2  0.0  0.0  0.34  1.0

Ca Ca Hf Sc
Ca2ScHf crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2ScHf clusters. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted bent 120 degrees geometry to one Ca(2) and one Sc(1) atom. The Ca(1)-Ca(2) bond length is 2.31 Å. The Ca(1)-Sc(1) bond length is 3.17 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Ca(1) atom. Sc(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Hf(1) atom. The Sc(1)-Hf(1) bond length is 1.72 Å. Hf(1) is bonded in a distorted single-bond geometry to one Sc(1) atom.