The material structure described by Mg3Ti4 crystallizes in the hexagonal P6_3/m space group. Mg(1) is bonded to four equivalent Mg(1), three equivalent Ti(2), and five equivalent Ti(1) atoms to form MgMg4Ti8 cuboctahedra that share corners with three equivalent Ti(2)Mg9Ti3 cuboctahedra, corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with nine equivalent Ti(1)Mg5Ti7 cuboctahedra,  an edgeedge with one Ti(2)Mg9Ti3 cuboctahedra, edges with six equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with eleven equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with three equivalent Ti(2)Mg9Ti3 cuboctahedra, faces with seven equivalent Ti(1)Mg5Ti7 cuboctahedra, and faces with ten equivalent Mg(1)Mg4Ti8 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(2) is bonded to nine equivalent Mg(1) and three equivalent Ti(1) atoms to form distorted TiMg9Ti3 cuboctahedra that share corners with nine equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with nine equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with three equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with six equivalent Ti(2)Mg9Ti3 cuboctahedra, edges with nine equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with two equivalent Ti(2)Mg9Ti3 cuboctahedra, faces with nine equivalent Mg(1)Mg4Ti8 cuboctahedra, and faces with nine equivalent Ti(1)Mg5Ti7 cuboctahedra. In the second Ti site, Ti(1) is bonded to five equivalent Mg(1), one Ti(2), and six equivalent Ti(1) atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with three equivalent Ti(2)Mg9Ti3 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, corners with nine equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(2)Mg9Ti3 cuboctahedra, edges with four equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with eleven equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(2)Mg9Ti3 cuboctahedra, faces with seven equivalent Mg(1)Mg4Ti8 cuboctahedra, and faces with ten equivalent Ti(1)Mg5Ti7 cuboctahedra. is represented by the CIF card [CIF]
data_Mg3Ti4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.965
_cell_length_b   7.965
_cell_length_c   4.895
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   268.921
_cell_formula_units_Z   2
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  0.471  0.378  0.250  1.0
  Mg  Mg1  1  0.907  0.529  0.250  1.0
  Mg  Mg2  1  0.378  0.907  0.750  1.0
  Mg  Mg3  1  0.622  0.093  0.250  1.0
  Mg  Mg4  1  0.093  0.471  0.750  1.0
  Mg  Mg5  1  0.529  0.622  0.750  1.0
  Ti  Ti6  1  0.226  0.181  0.750  1.0
  Ti  Ti7  1  0.956  0.774  0.750  1.0
  Ti  Ti8  1  0.181  0.956  0.250  1.0
  Ti  Ti9  1  0.667  0.333  0.750  1.0
  Ti  Ti10  1  0.333  0.667  0.250  1.0
  Ti  Ti11  1  0.819  0.044  0.750  1.0
  Ti  Ti12  1  0.044  0.226  0.250  1.0
  Ti  Ti13  1  0.774  0.819  0.250  1.0
[/CIF]
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The material structure described by Mg3Ti4 crystallizes in the hexagonal P6_3/m space group. Mg(1) is bonded to four equivalent Mg(1), three equivalent Ti(2), and five equivalent Ti(1) atoms to form MgMg4Ti8 cuboctahedra that share corners with three equivalent Ti(2)Mg9Ti3 cuboctahedra, corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with nine equivalent Ti(1)Mg5Ti7 cuboctahedra,  an edgeedge with one Ti(2)Mg9Ti3 cuboctahedra, edges with six equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with eleven equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with three equivalent Ti(2)Mg9Ti3 cuboctahedra, faces with seven equivalent Ti(1)Mg5Ti7 cuboctahedra, and faces with ten equivalent Mg(1)Mg4Ti8 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(2) is bonded to nine equivalent Mg(1) and three equivalent Ti(1) atoms to form distorted TiMg9Ti3 cuboctahedra that share corners with nine equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with nine equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with three equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with six equivalent Ti(2)Mg9Ti3 cuboctahedra, edges with nine equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with two equivalent Ti(2)Mg9Ti3 cuboctahedra, faces with nine equivalent Mg(1)Mg4Ti8 cuboctahedra, and faces with nine equivalent Ti(1)Mg5Ti7 cuboctahedra. In the second Ti site, Ti(1) is bonded to five equivalent Mg(1), one Ti(2), and six equivalent Ti(1) atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with three equivalent Ti(2)Mg9Ti3 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, corners with nine equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(2)Mg9Ti3 cuboctahedra, edges with four equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with eleven equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(2)Mg9Ti3 cuboctahedra, faces with seven equivalent Mg(1)Mg4Ti8 cuboctahedra, and faces with ten equivalent Ti(1)Mg5Ti7 cuboctahedra. is represented by the CIF card [CIF]
data_Mg3Ti4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.965
_cell_length_b   7.965
_cell_length_c   4.895
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   268.921
_cell_formula_units_Z   2
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  0.471  0.378  0.250  1.0
  Mg  Mg1  1  0.907  0.529  0.250  1.0
  Mg  Mg2  1  0.378  0.907  0.750  1.0
  Mg  Mg3  1  0.622  0.093  0.250  1.0
  Mg  Mg4  1  0.093  0.471  0.750  1.0
  Mg  Mg5  1  0.529  0.622  0.750  1.0
  Ti  Ti6  1  0.226  0.181  0.750  1.0
  Ti  Ti7  1  0.956  0.774  0.750  1.0
  Ti  Ti8  1  0.181  0.956  0.250  1.0
  Ti  Ti9  1  0.667  0.333  0.750  1.0
  Ti  Ti10  1  0.333  0.667  0.250  1.0
  Ti  Ti11  1  0.819  0.044  0.750  1.0
  Ti  Ti12  1  0.044  0.226  0.250  1.0
  Ti  Ti13  1  0.774  0.819  0.250  1.0
[/CIF]
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