data_Ca2HfCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   5.0
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfCd
_chemical_formula_sum   'Ca2 Hf1 Cd1'
_cell_volume   112.74
_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  0.68  0.5  0.03  1.0
  Ca  Ca1  1  0.6  0.5  0.66  1.0
  Hf  Hf3  1  0.96  0.0  0.35  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0

data_Ca2HfCd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.37
_cell_length_b   5.0
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2HfCd
_chemical_formula_sum   'Ca2 Hf1 Cd1'
_cell_volume   112.74
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.6  0.5  0.66  1.0
  Ca  Ca1  1  0.68  0.5  0.03  1.0
  Hf  Hf2  1  0.96  0.0  0.35  1.0
  Cd  Cd3  1  0.0  0.0  0.0  1.0

Ca Ca Hf Cd
Ca Ca Hf Cd 0 1 o o - 0 3 + o o 0 3 + + o 2 3 + o o 
Ca2HfCd crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one Ca(2) and two equivalent Cd(1) atoms. The Ca(1)-Ca(2) bond length is 2.53 Å. There is one shorter (2.73 Å) and one longer (2.74 Å) Ca(1)-Cd(1) bond length. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one Ca(1), two equivalent Ca(2), four equivalent Hf(1), and two equivalent Cd(1) atoms. Both Ca(2)-Ca(2) bond lengths are 3.37 Å. There are a spread of Ca(2)-Hf(1) bond distances ranging from 3.47-3.91 Å. Both Ca(2)-Cd(1) bond lengths are 3.63 Å. Hf(1) is bonded in a distorted single-bond geometry to four equivalent Ca(2) and one Cd(1) atom. The Hf(1)-Cd(1) bond length is 2.33 Å. Cd(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one Hf(1) atom.