data_Hf3Mg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   6.25
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Mg5
_chemical_formula_sum   'Hf3 Mg5'
_cell_volume   175.58
_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  0.53  0.12  0.01  1.0
  Hf  Hf1  1  0.53  0.0  0.52  1.0
  Hf  Hf2  1  0.0  0.12  0.75  1.0
  Mg  Mg3  1  0.53  0.66  0.77  1.0
  Mg  Mg4  1  0.53  0.59  0.77  1.0
  Mg  Mg5  1  0.0  0.65  0.91  1.0
  Mg  Mg6  1  0.0  0.0  0.68  1.0
  Mg  Mg7  1  0.0  0.6  0.91  1.0

data_Hf3Mg5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.07
_cell_length_b   5.54
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Mg5
_chemical_formula_sum   'Hf3 Mg5'
_cell_volume   175.58
_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  0.0  0.25  0.88  1.0
  Hf  Hf1  1  0.47  0.48  0.0  1.0
  Hf  Hf2  1  0.47  0.99  0.88  1.0
  Mg  Mg3  1  0.0  0.09  0.35  1.0
  Mg  Mg4  1  0.0  0.09  0.4  1.0
  Mg  Mg5  1  0.0  0.32  0.0  1.0
  Mg  Mg6  1  0.47  0.23  0.34  1.0
  Mg  Mg7  1  0.47  0.23  0.41  1.0

Hf Hf Hf Mg Mg Mg Mg Mg
(Mg)2(Mg(Hf))3 crystallizes in the triclinic P1 space group. The structure consists of one Mg cluster inside a Mg(Hf) framework. In the Mg cluster, there are two inequivalent Mg sites. In the first Mg site, Mg(3) is bonded in a single-bond geometry to one Mg(5) atom. The Mg(3)-Mg(5) bond length is 0.35 Å. In the second Mg site, Mg(5) is bonded in a single-bond geometry to one Mg(3) atom. In the Mg(Hf) framework, there are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Mg(2), one Hf(1), and one Hf(2) atom. The Mg(1)-Mg(2) bond length is 0.45 Å. The Mg(1)-Hf(1) bond length is 3.19 Å. The Mg(1)-Hf(2) bond length is 2.54 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Mg(1) and one Hf(1) atom. The Mg(2)-Hf(1) bond length is 3.19 Å. In the third Mg site, Mg(4) is bonded in a single-bond geometry to one Hf(3) and two equivalent Hf(2) atoms. The Mg(4)-Hf(3) bond length is 0.85 Å. There is one shorter (2.53 Å) and one longer (2.86 Å) Mg(4)-Hf(2) bond length. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(2), two equivalent Hf(2), and two equivalent Hf(3) atoms. There is one shorter (2.85 Å) and one longer (2.90 Å) Hf(1)-Hf(2) bond length. There is one shorter (2.79 Å) and one longer (3.08 Å) Hf(1)-Hf(3) bond length. In the second Hf site, Hf(2) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Mg(4), and two equivalent Hf(1) atoms. In the third Hf site, Hf(3) is bonded in a single-bond geometry to one Mg(4) and two equivalent Hf(1) atoms.