data_Hf3Mg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   75.38
_cell_angle_beta   52.32
_cell_angle_gamma   52.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Mg5
_chemical_formula_sum   'Hf3 Mg5'
_cell_volume   176.97
_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  0.65  0.34  0.68  1.0
  Hf  Hf1  1  0.56  0.34  0.68  1.0
  Hf  Hf2  1  0.1  0.34  0.33  1.0
  Mg  Mg3  1  0.1  0.34  0.0  1.0
  Mg  Mg4  1  0.1  0.01  0.55  1.0
  Mg  Mg5  1  0.1  0.67  0.55  1.0
  Mg  Mg6  1  0.55  0.67  0.9  1.0
  Mg  Mg7  1  0.66  0.01  0.24  1.0

data_Hf3Mg5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   104.62
_cell_angle_beta   104.62
_cell_angle_gamma   119.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Mg5
_chemical_formula_sum   'Hf3 Mg5'
_cell_volume   176.97
_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  0.34  0.57  0.9  1.0
  Hf  Hf1  1  0.34  0.67  0.99  1.0
  Hf  Hf2  1  0.34  0.78  0.44  1.0
  Mg  Mg3  1  0.01  0.9  0.66  1.0
  Mg  Mg4  1  0.01  0.66  0.12  1.0
  Mg  Mg5  1  0.34  0.45  0.44  1.0
  Mg  Mg6  1  0.67  0.32  0.77  1.0
  Mg  Mg7  1  0.67  0.12  0.22  1.0

Hf Hf Hf Mg Mg Mg Mg Mg
Mg5Hf3 crystallizes in the triclinic P1 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 1-coordinate geometry to one Mg(5) and one Hf(3) atom. The Mg(1)-Mg(5) bond length is 3.25 Å. The Mg(1)-Hf(3) bond length is 2.04 Å. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to one Mg(3), two equivalent Mg(5), one Hf(1), and one Hf(3) atom. The Mg(2)-Mg(3) bond length is 2.15 Å. There is one shorter (3.34 Å) and one longer (3.48 Å) Mg(2)-Mg(5) bond length. The Mg(2)-Hf(1) bond length is 2.33 Å. The Mg(2)-Hf(3) bond length is 2.11 Å. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to one Mg(2), two equivalent Mg(5), and one Hf(3) atom. There is one shorter (3.31 Å) and one longer (3.51 Å) Mg(3)-Mg(5) bond length. The Mg(3)-Hf(3) bond length is 2.67 Å. In the fourth Mg site, Mg(4) is bonded in a distorted single-bond geometry to one Hf(1) atom. The Mg(4)-Hf(1) bond length is 2.22 Å. In the fifth Mg site, Mg(5) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), one Hf(1), one Hf(2), and two equivalent Hf(3) atoms. The Mg(5)-Hf(1) bond length is 3.57 Å. The Mg(5)-Hf(2) bond length is 3.23 Å. There is one shorter (3.01 Å) and one longer (3.60 Å) Mg(5)-Hf(3) bond length. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Mg(2), one Mg(4), one Mg(5), and one Hf(2) atom. The Hf(1)-Hf(2) bond length is 0.72 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Mg(5) and one Hf(1) atom. In the third Hf site, Hf(3) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), and two equivalent Mg(5) atoms.