data_MgTi2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   145.53
_cell_angle_beta   125.05
_cell_angle_gamma   66.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Nb
_chemical_formula_sum   'Mg1 Ti2 Nb1'
_cell_volume   73.13
_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  0.0  1.0
  Ti  Ti2  1  0.61  0.0  0.45  1.0
  Ti  Ti3  1  0.0  0.5  0.09  1.0
  Nb  Nb1  1  0.0  0.0  0.54  1.0

data_MgTi2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.01
_cell_length_c   5.43
_cell_angle_alpha   117.48
_cell_angle_beta   107.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Nb
_chemical_formula_sum   'Mg1 Ti2 Nb1'
_cell_volume   73.13
_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  0.0  1.0
  Ti  Ti1  1  0.0  0.45  0.84  1.0
  Ti  Ti2  1  0.5  0.58  0.58  1.0
  Nb  Nb3  1  0.0  0.54  0.54  1.0

Mg Ti Ti Nb
Mg Ti Ti Nb 0 2 o o o 0 1 - o - 0 1 o o o 0 3 o o - 0 3 o o o 1 3 + o o 1 2 + o + 2 3 o + o 2 3 o o - 
MgTi2Nb crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one Ti(2), two equivalent Ti(1), and two equivalent Nb(1) atoms. The Mg(1)-Ti(2) bond length is 2.37 Å. There is one shorter (2.47 Å) and one longer (2.76 Å) Mg(1)-Ti(1) bond length. There is one shorter (2.50 Å) and one longer (2.93 Å) Mg(1)-Nb(1) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Ti(2), and one Nb(1) atom. The Ti(1)-Ti(2) bond length is 2.14 Å. The Ti(1)-Nb(1) bond length is 1.90 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to one Mg(1), one Ti(1), and two equivalent Nb(1) atoms. There is one shorter (1.54 Å) and one longer (1.70 Å) Ti(2)-Nb(1) bond length. Nb(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms.