data_MgTi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   146.83
_cell_angle_beta   128.57
_cell_angle_gamma   62.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Ni
_chemical_formula_sum   'Mg1 Ti2 Ni1'
_cell_volume   65.22
_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
  Mg  Mg0  1  0.0  0.0  0.84  1.0
  Ti  Ti2  1  0.0  0.0  0.88  1.0
  Ti  Ti3  1  0.53  0.0  0.22  1.0
  Ni  Ni1  1  0.0  0.33  0.38  1.0

data_MgTi2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.65
_cell_length_c   5.36
_cell_angle_alpha   115.72
_cell_angle_beta   106.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Ni
_chemical_formula_sum   'Mg1 Ti2 Ni1'
_cell_volume   65.22
_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
  Mg  Mg0  1  0.16  0.16  0.16  1.0
  Ti  Ti1  1  0.12  0.12  0.12  1.0
  Ti  Ti2  1  0.31  0.78  0.31  1.0
  Ni  Ni3  1  0.62  0.94  0.94  1.0

Mg Ti Ti Ni
MgTi2Ni crystallizes in the triclinic P1 space group. Mg(1) is bonded in a single-bond geometry to one Ti(1) and two equivalent Ti(2) atoms. The Mg(1)-Ti(1) bond length is 0.17 Å. There is one shorter (2.23 Å) and one longer (2.66 Å) Mg(1)-Ti(2) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Mg(1), one Ti(2), and one Ni(1) atom. The Ti(1)-Ti(2) bond length is 2.22 Å. The Ti(1)-Ni(1) bond length is 1.58 Å. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to two equivalent Mg(1), one Ti(1), two equivalent Ti(2), and three equivalent Ni(1) atoms. Both Ti(2)-Ti(2) bond lengths are 3.06 Å. There are a spread of Ti(2)-Ni(1) bond distances ranging from 2.77-2.98 Å. Ni(1) is bonded in a distorted single-bond geometry to one Ti(1) and three equivalent Ti(2) atoms.