data_Ca2HfSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   5.91
_cell_angle_alpha   98.93
_cell_angle_beta   98.93
_cell_angle_gamma   31.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfSc
_chemical_formula_sum   'Ca2 Hf1 Sc1'
_cell_volume   117.14
_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  0.22  0.0  0.33  1.0
  Ca  Ca1  1  0.73  0.0  0.5  1.0
  Hf  Hf2  1  0.47  0.0  0.91  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

data_Ca2HfSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   5.91
_cell_length_c   6.19
_cell_angle_alpha   98.93
_cell_angle_beta   105.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfSc
_chemical_formula_sum   'Ca2 Hf1 Sc1'
_cell_volume   117.14
_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  0.0  0.33  0.22  1.0
  Ca  Ca1  1  0.0  0.5  0.73  1.0
  Hf  Hf2  1  0.0  0.91  0.47  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

Ca Ca Hf Sc
Ca Ca Hf Sc 0 3 o o o 0 1 o o o 0 1 - o o 0 2 o o o 0 2 o o - 1 2 o o - 1 2 o o o 1 1 + - o 1 3 + o o 1 3 + o + 2 3 o o + 2 3 + o + 2 2 + - o 
Ca2ScHf crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to two equivalent Ca(2), one Sc(1), and two equivalent Hf(1) atoms. There is one shorter (3.15 Å) and one longer (3.32 Å) Ca(1)-Ca(2) bond length. The Ca(1)-Sc(1) bond length is 2.22 Å. There is one shorter (3.14 Å) and one longer (3.54 Å) Ca(1)-Hf(1) bond length. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Sc(1), and two equivalent Hf(1) atoms. Both Ca(2)-Ca(2) bond lengths are 3.38 Å. There is one shorter (3.18 Å) and one longer (3.59 Å) Ca(2)-Sc(1) bond length. There is one shorter (3.14 Å) and one longer (3.54 Å) Ca(2)-Hf(1) bond length. Sc(1) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Ca(2), and two equivalent Hf(1) atoms. There is one shorter (3.06 Å) and one longer (3.21 Å) Sc(1)-Hf(1) bond length. Hf(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Sc(1), and two equivalent Hf(1) atoms. Both Hf(1)-Hf(1) bond lengths are 3.38 Å.