data_Hf5Mg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   6.32
_cell_length_c   5.99
_cell_angle_alpha   75.26
_cell_angle_beta   54.34
_cell_angle_gamma   50.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Mg3
_chemical_formula_sum   'Hf5 Mg3'
_cell_volume   175.33
_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  0.61  0.13  0.71  1.0
  Hf  Hf1  1  0.6  0.13  0.71  1.0
  Hf  Hf2  1  0.11  0.13  0.56  1.0
  Hf  Hf3  1  0.55  0.56  0.92  1.0
  Hf  Hf4  1  0.66  0.69  0.42  1.0
  Mg  Mg5  1  0.11  0.13  1.0  1.0
  Mg  Mg6  1  0.11  0.69  0.69  1.0
  Mg  Mg7  1  0.11  0.56  0.69  1.0

data_Hf5Mg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   6.32
_cell_angle_alpha   104.74
_cell_angle_beta   104.74
_cell_angle_gamma   117.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Mg3
_chemical_formula_sum   'Hf5 Mg3'
_cell_volume   175.33
_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  0.2  0.87  0.77  1.0
  Hf  Hf1  1  0.23  0.31  0.65  1.0
  Hf  Hf2  1  0.55  0.87  0.26  1.0
  Hf  Hf3  1  0.56  0.87  0.27  1.0
  Hf  Hf4  1  0.97  0.44  0.88  1.0
  Mg  Mg5  1  0.51  0.31  0.2  1.0
  Mg  Mg6  1  0.64  0.44  0.33  1.0
  Mg  Mg7  1  0.77  0.87  0.77  1.0

Hf Hf Hf Hf Hf Mg Mg Mg
Hf Hf Hf Hf Hf Mg Mg Mg 0 1 o o o 0 2 + o o 0 3 o o o 0 4 o - o 0 5 o o o 1 3 o o o 1 4 o - o 1 5 o o o 2 6 o - o 2 3 - o o 2 4 o - o 2 4 - o o 2 7 o o o 2 5 o o o 2 5 o o - 3 5 o + o 3 4 o o o 4 6 o o o 4 5 o + o 4 5 + o - 4 7 + o - 5 7 o o o 6 7 o o o 
Mg3Hf5 crystallizes in the triclinic P1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 9-coordinate geometry to one Mg(3), one Hf(1), one Hf(2), two equivalent Hf(3), two equivalent Hf(4), and two equivalent Hf(5) atoms. The Mg(1)-Mg(3) bond length is 2.91 Å. The Mg(1)-Hf(1) bond length is 3.68 Å. The Mg(1)-Hf(2) bond length is 3.05 Å. There is one shorter (2.62 Å) and one longer (3.38 Å) Mg(1)-Hf(3) bond length. There is one shorter (2.82 Å) and one longer (3.50 Å) Mg(1)-Hf(4) bond length. There is one shorter (3.13 Å) and one longer (3.21 Å) Mg(1)-Hf(5) bond length. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Mg(3), one Hf(3), and two equivalent Hf(5) atoms. The Mg(2)-Mg(3) bond length is 0.80 Å. The Mg(2)-Hf(3) bond length is 2.67 Å. There is one shorter (3.48 Å) and one longer (3.65 Å) Mg(2)-Hf(5) bond length. In the third Mg site, Mg(3) is bonded in a single-bond geometry to one Mg(1), one Mg(2), one Hf(3), and one Hf(5) atom. The Mg(3)-Hf(3) bond length is 3.04 Å. The Mg(3)-Hf(5) bond length is 3.52 Å. There are five inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Mg(1), one Hf(2), one Hf(3), one Hf(4), and one Hf(5) atom. The Hf(1)-Hf(2) bond length is 0.10 Å. The Hf(1)-Hf(3) bond length is 3.27 Å. The Hf(1)-Hf(4) bond length is 2.97 Å. The Hf(1)-Hf(5) bond length is 3.68 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Mg(1), one Hf(1), and one Hf(5) atom. The Hf(2)-Hf(5) bond length is 3.28 Å. In the third Hf site, Hf(3) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(3), two equivalent Mg(1), one Hf(1), one Hf(4), and two equivalent Hf(5) atoms. The Hf(3)-Hf(4) bond length is 2.73 Å. There is one shorter (2.84 Å) and one longer (3.35 Å) Hf(3)-Hf(5) bond length. In the fourth Hf site, Hf(4) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Hf(1), one Hf(3), and two equivalent Hf(5) atoms. There is one shorter (2.63 Å) and one longer (3.91 Å) Hf(4)-Hf(5) bond length. In the fifth Hf site, Hf(5) is bonded in a 11-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(2), one Hf(1), one Hf(2), two equivalent Hf(3), and two equivalent Hf(4) atoms.