data_Hf2MgZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   3.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgZn
_chemical_formula_sum   'Hf2 Mg1 Zn1'
_cell_volume   78.96
_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
  Hf  Hf0  1  0.51  0.93  0.58  1.0
  Hf  Hf1  1  0.51  0.07  0.58  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.01  0.0  0.0  1.0

data_Hf2MgZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   107.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgZn
_chemical_formula_sum   'Hf2 Mg1 Zn1'
_cell_volume   78.96
_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
  Hf  Hf0  1  0.58  0.51  0.07  1.0
  Hf  Hf1  1  0.58  0.51  0.93  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  -0.0  0.01  0.0  1.0

Hf Hf Mg Zn
Hf Hf Mg Zn 0 1 o + o 2 3 o o o 
MgZn(Hf)2 is alpha oxygen-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one magnesium-zinc molecule and one Hf cluster. In the Hf cluster, there are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(2) atom. The Hf(1)-Hf(2) bond length is 0.74 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Hf(1) atom.