data_CaHfZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.5
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   91.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfZn2
_chemical_formula_sum   'Ca1 Hf1 Zn2'
_cell_volume   83.27
_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
  Hf  Hf1  1  0.9  0.0  0.5  1.0
  Zn  Zn2  1  0.57  0.75  0.96  1.0
  Zn  Zn3  1  0.63  0.75  0.04  1.0

data_CaHfZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.5
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   91.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfZn2
_chemical_formula_sum   'Ca1 Hf1 Zn2'
_cell_volume   83.27
_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
  Hf  Hf1  1  0.9  0.0  0.5  1.0
  Zn  Zn2  1  0.57  0.75  0.96  1.0
  Zn  Zn3  1  0.63  0.75  0.04  1.0

Ca Hf Zn Zn
CaHfZn2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 3-coordinate geometry to two equivalent Hf(1), one Zn(2), and two equivalent Zn(1) atoms. There is one shorter (3.51 Å) and one longer (3.52 Å) Ca(1)-Hf(1) bond length. The Ca(1)-Zn(2) bond length is 1.56 Å. There is one shorter (1.71 Å) and one longer (2.16 Å) Ca(1)-Zn(1) bond length. Hf(1) is bonded to two equivalent Ca(1), four equivalent Hf(1), one Zn(1), and one Zn(2) atom to form a mixture of distorted edge and corner-sharing HfCa2Hf4Zn2 hexagonal bipyramids. There are two shorter (3.40 Å) and two longer (3.50 Å) Hf(1)-Hf(1) bond lengths. The Hf(1)-Zn(1) bond length is 3.56 Å. The Hf(1)-Zn(2) bond length is 3.45 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one Hf(1), and one Zn(2) atom. The Zn(1)-Zn(2) bond length is 0.56 Å. In the second Zn site, Zn(2) is bonded in a distorted L-shaped geometry to one Ca(1), one Hf(1), and one Zn(1) atom.