data_Mg2TiV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   4.92
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   101.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiV
_chemical_formula_sum   'Mg2 Ti1 V1'
_cell_volume   71.42
_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  0.95  0.46  0.92  1.0
  Mg  Mg1  1  0.77  0.46  0.33  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.86  0.0  0.63  1.0

data_Mg2TiV
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.92
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   101.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiV
_chemical_formula_sum   'Mg2 Ti1 V1'
_cell_volume   71.42
_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  0.77  0.46  0.33  1.0
  Mg  Mg1  1  0.95  0.46  0.92  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.86  0.0  0.63  1.0

Mg Mg Ti V
Mg Mg Ti V 0 3 o o o 0 1 o o + 0 1 + o + 0 1 o o o 0 0 + o o 0 2 + o + 0 2 + + + 1 1 + o o 1 2 + o o 1 3 o o o 1 3 o + o 2 3 - o - 
Mg2TiV crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 9-coordinate geometry to two equivalent Mg(1), three equivalent Mg(2), two equivalent Ti(1), and two equivalent V(1) atoms. Both Mg(1)-Mg(1) bond lengths are 2.76 Å. There are a spread of Mg(1)-Mg(2) bond distances ranging from 2.38-3.07 Å. There is one shorter (2.31 Å) and one longer (2.69 Å) Mg(1)-Ti(1) bond length. There is one shorter (2.74 Å) and one longer (3.06 Å) Mg(1)-V(1) bond length. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to three equivalent Mg(1) and two equivalent V(1) atoms. There is one shorter (2.74 Å) and one longer (3.06 Å) Mg(2)-V(1) bond length. Ti(1) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one V(1) atom. The Ti(1)-V(1) bond length is 1.96 Å. V(1) is bonded in a 1-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), and one Ti(1) atom.