data_HfMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   58.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6Ti
_chemical_formula_sum   'Hf1 Mg6 Ti1'
_cell_volume   174.48
_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  0.49  0.0  0.62  1.0
  Mg  Mg1  1  0.0  0.52  0.5  1.0
  Mg  Mg2  1  0.0  0.48  0.5  1.0
  Mg  Mg3  1  0.0  0.0  0.72  1.0
  Mg  Mg4  1  0.49  0.62  0.71  1.0
  Mg  Mg5  1  0.49  0.38  0.71  1.0
  Mg  Mg6  1  0.49  0.0  0.87  1.0
  Ti  Ti7  1  0.0  0.0  0.17  1.0

data_HfMg6Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.97
_cell_length_b   6.27
_cell_length_c   6.42
_cell_angle_alpha   119.22
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6Ti
_chemical_formula_sum   'Hf1 Mg6 Ti1'
_cell_volume   174.48
_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  0.62  0.62  1.0
  Mg  Mg1  1  -0.0  0.5  0.03  1.0
  Mg  Mg2  1  0.0  0.72  0.72  1.0
  Mg  Mg3  1  0.0  0.5  0.98  1.0
  Mg  Mg4  1  0.51  0.71  0.33  1.0
  Mg  Mg5  1  0.51  0.71  0.09  1.0
  Mg  Mg6  1  0.51  0.87  0.87  1.0
  Ti  Ti7  1  0.0  0.17  0.17  1.0

Hf Mg Mg Mg Mg Mg Mg Ti
Mg6HfTi crystallizes in the triclinic P1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Mg(2) and one Ti(1) atom. The Mg(1)-Mg(2) bond length is 0.32 Å. The Mg(1)-Ti(1) bond length is 2.66 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Mg(1) and one Mg(3) atom. The Mg(2)-Mg(3) bond length is 2.61 Å. In the third Mg site, Mg(3) is bonded in a 7-coordinate geometry to one Mg(2), two equivalent Mg(6), two equivalent Hf(1), and two equivalent Ti(1) atoms. There is one shorter (2.60 Å) and one longer (2.73 Å) Mg(3)-Mg(6) bond length. There is one shorter (2.50 Å) and one longer (2.64 Å) Mg(3)-Hf(1) bond length. There is one shorter (2.89 Å) and one longer (3.53 Å) Mg(3)-Ti(1) bond length. In the fourth Mg site, Mg(4) is bonded in a distorted linear geometry to one Mg(5) and one Hf(1) atom. The Mg(4)-Mg(5) bond length is 1.55 Å. The Mg(4)-Hf(1) bond length is 2.18 Å. In the fifth Mg site, Mg(5) is bonded in a distorted bent 150 degrees geometry to one Mg(4) and one Mg(6) atom. The Mg(5)-Mg(6) bond length is 2.09 Å. In the sixth Mg site, Mg(6) is bonded in a 1-coordinate geometry to one Mg(5), two equivalent Mg(3), and one Hf(1) atom. The Mg(6)-Hf(1) bond length is 1.62 Å. Hf(1) is bonded in a 1-coordinate geometry to one Mg(4), one Mg(6), and two equivalent Mg(3) atoms. Ti(1) is bonded in a 1-coordinate geometry to one Mg(1) and two equivalent Mg(3) atoms.