data_LaHf2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   131.46
_cell_angle_beta   131.46
_cell_angle_gamma   71.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Zn
_chemical_formula_sum   'La1 Hf2 Zn1'
_cell_volume   92.05
_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
  La  La2  1  0.0  0.27  0.24  1.0
  Hf  Hf0  1  0.27  0.0  0.24  1.0
  Hf  Hf1  1  0.0  0.0  0.48  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

data_LaHf2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.51
_cell_angle_alpha   114.27
_cell_angle_beta   114.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Zn
_chemical_formula_sum   'La1 Hf2 Zn1'
_cell_volume   92.05
_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
  La  La0  1  0.98  0.24  0.98  1.0
  Hf  Hf1  1  0.24  0.98  0.98  1.0
  Hf  Hf2  1  0.48  0.48  0.48  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

La Hf Hf Zn
LaHf2Zn crystallizes in the triclinic P1 space group. La(1) is bonded in a single-bond geometry to two equivalent Hf(2) and one Zn(1) atom. There is one shorter (2.55 Å) and one longer (3.32 Å) La(1)-Hf(2) bond length. The La(1)-Zn(1) bond length is 1.16 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to two equivalent Hf(2) and one Zn(1) atom. There is one shorter (2.55 Å) and one longer (3.32 Å) Hf(1)-Hf(2) bond length. The Hf(1)-Zn(1) bond length is 1.16 Å. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent Hf(1), and two equivalent Zn(1) atoms. There is one shorter (2.67 Å) and one longer (2.84 Å) Hf(2)-Zn(1) bond length. Zn(1) is bonded in an L-shaped geometry to one La(1), one Hf(1), and two equivalent Hf(2) atoms.