data_CaYHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   11.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYHf2
_chemical_formula_sum   'Ca1 Y1 Hf2'
_cell_volume   110.59
_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  0.0  0.0  1.0
  Y  Y3  1  0.0  0.0  0.64  1.0
  Hf  Hf1  1  0.86  0.0  0.95  1.0
  Hf  Hf2  1  0.86  0.0  0.33  1.0

data_CaYHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   11.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYHf2
_chemical_formula_sum   'Ca1 Y1 Hf2'
_cell_volume   110.59
_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  0.0  0.0  1.0
  Y  Y1  1  0.0  0.0  0.64  1.0
  Hf  Hf2  1  0.86  0.0  0.33  1.0
  Hf  Hf3  1  0.86  0.0  0.95  1.0

Ca Y Hf Hf
Ca Y Hf Hf 0 2 - o - 0 3 - o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - o o 1 2 - o o 3 3 + + o 3 3 o + o 3 3 + o o 
CaYHf2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a single-bond geometry to one Hf(1) and one Hf(2) atom. The Ca(1)-Hf(1) bond length is 0.68 Å. The Ca(1)-Hf(2) bond length is 3.74 Å. Y(1) is bonded in a 8-coordinate geometry to six equivalent Y(1), one Hf(1), and one Hf(2) atom. There are four shorter (3.23 Å) and two longer (3.72 Å) Y(1)-Y(1) bond lengths. The Y(1)-Hf(1) bond length is 3.56 Å. The Y(1)-Hf(2) bond length is 3.56 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Ca(1) and one Y(1) atom. In the second Hf site, Hf(2) is bonded in a 8-coordinate geometry to one Ca(1), one Y(1), and six equivalent Hf(2) atoms. There are four shorter (3.23 Å) and two longer (3.72 Å) Hf(2)-Hf(2) bond lengths.