data_Hf3Mg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   58.33
_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   175.56
_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  0.54  0.0  0.09  1.0
  Hf  Hf1  1  0.54  0.0  0.56  1.0
  Hf  Hf2  1  0.0  0.0  0.78  1.0
  Mg  Mg3  1  0.54  0.48  0.8  1.0
  Mg  Mg4  1  0.54  0.52  0.8  1.0
  Mg  Mg5  1  0.0  0.44  0.63  1.0
  Mg  Mg6  1  0.0  0.56  0.63  1.0
  Mg  Mg7  1  0.0  0.0  0.41  1.0

data_Hf3Mg5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.07
_cell_length_b   6.21
_cell_length_c   6.38
_cell_angle_alpha   119.17
_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   175.56
_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  0.78  0.78  1.0
  Hf  Hf1  1  0.46  0.09  0.09  1.0
  Hf  Hf2  1  0.46  0.56  0.56  1.0
  Mg  Mg3  1  -0.0  0.63  0.19  1.0
  Mg  Mg4  1  0.0  0.41  0.41  1.0
  Mg  Mg5  1  0.0  0.63  0.07  1.0
  Mg  Mg6  1  0.46  0.8  0.32  1.0
  Mg  Mg7  1  0.46  0.8  0.28  1.0

Hf Hf Hf Mg Mg Mg Mg Mg
Hf Hf Hf Mg Mg Mg Mg Mg 0 2 o o - 0 2 + o - 0 7 o o o 0 7 + o o 0 4 o o - 0 3 o o - 0 1 o o - 0 1 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 + o o 1 4 o - o 1 3 o - o 2 7 o o o 2 5 o o o 3 4 o o o 5 6 o o o 6 7 o + o 
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 single-bond geometry to one Mg(2) and one Hf(1) atom. The Mg(1)-Mg(2) bond length is 0.29 Å. The Mg(1)-Hf(1) bond length is 2.60 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Mg(1) and one Hf(2) atom. The Mg(2)-Hf(2) bond length is 2.59 Å. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to one Mg(4) and one Hf(3) atom. The Mg(3)-Mg(4) bond length is 0.75 Å. The Mg(3)-Hf(3) bond length is 2.46 Å. In the fourth Mg site, Mg(4) is bonded in a distorted single-bond geometry to one Mg(3) and one Mg(5) atom. The Mg(4)-Mg(5) bond length is 2.40 Å. In the fifth Mg site, Mg(5) is bonded in a 6-coordinate geometry to one Mg(4), one Hf(3), two equivalent Hf(1), and two equivalent Hf(2) atoms. The Mg(5)-Hf(3) bond length is 2.31 Å. There is one shorter (3.14 Å) and one longer (3.43 Å) Mg(5)-Hf(1) bond length. There is one shorter (2.52 Å) and one longer (2.88 Å) Mg(5)-Hf(2) bond length. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to one Mg(1), two equivalent Mg(5), and two equivalent Hf(2) atoms. There is one shorter (2.99 Å) and one longer (3.38 Å) Hf(1)-Hf(2) bond length. In the second Hf site, Hf(2) is bonded in a 7-coordinate geometry to one Mg(2), two equivalent Mg(5), two equivalent Hf(1), and two equivalent Hf(3) atoms. There is one shorter (2.73 Å) and one longer (3.06 Å) Hf(2)-Hf(3) bond length. In the third Hf site, Hf(3) is bonded in a 2-coordinate geometry to one Mg(3), one Mg(5), and two equivalent Hf(2) atoms.