The material structure described by Mg4Ti3 is beta-derived structured and crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Mg(2), six equivalent Mg(1), and five equivalent Ti(1) atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with three equivalent Mg(2)Mg3Ti9 cuboctahedra, corners with six equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with nine equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with three equivalent Mg(2)Mg3Ti9 cuboctahedra, edges with four equivalent Mg(1)Mg7Ti5 cuboctahedra, edges with eleven equivalent Ti(1)Mg8Ti4 cuboctahedra, faces with three equivalent Mg(2)Mg3Ti9 cuboctahedra, faces with seven equivalent Ti(1)Mg8Ti4 cuboctahedra, and faces with ten equivalent Mg(1)Mg7Ti5 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Mg(1) and nine equivalent Ti(1) atoms to form MgMg3Ti9 cuboctahedra that share corners with nine equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with nine equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with three equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with six equivalent Mg(2)Mg3Ti9 cuboctahedra, edges with nine equivalent Mg(1)Mg7Ti5 cuboctahedra, faces with two equivalent Mg(2)Mg3Ti9 cuboctahedra, faces with nine equivalent Mg(1)Mg7Ti5 cuboctahedra, and faces with nine equivalent Ti(1)Mg8Ti4 cuboctahedra. Ti(1) is bonded to three equivalent Mg(2), five equivalent Mg(1), and four equivalent Ti(1) atoms to form distorted TiMg8Ti4 cuboctahedra that share corners with three equivalent Mg(2)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(1)Mg8Ti4 cuboctahedra, corners with nine equivalent Mg(1)Mg7Ti5 cuboctahedra,  an edgeedge with one Mg(2)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with eleven equivalent Mg(1)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(2)Mg3Ti9 cuboctahedra, faces with seven equivalent Mg(1)Mg7Ti5 cuboctahedra, and faces with ten equivalent Ti(1)Mg8Ti4 cuboctahedra. is represented by the CIF file [CIF]
data_Mg4Ti3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.063
_cell_length_b   8.063
_cell_length_c   4.954
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   278.937
_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  0.196  0.249  0.750  1.0
  Mg  Mg1  1  0.751  0.947  0.750  1.0
  Mg  Mg2  1  0.947  0.196  0.250  1.0
  Mg  Mg3  1  0.333  0.667  0.750  1.0
  Mg  Mg4  1  0.667  0.333  0.250  1.0
  Mg  Mg5  1  0.053  0.804  0.750  1.0
  Mg  Mg6  1  0.249  0.053  0.250  1.0
  Mg  Mg7  1  0.804  0.751  0.250  1.0
  Ti  Ti8  1  0.379  0.488  0.250  1.0
  Ti  Ti9  1  0.512  0.891  0.250  1.0
  Ti  Ti10  1  0.891  0.379  0.750  1.0
  Ti  Ti11  1  0.109  0.621  0.250  1.0
  Ti  Ti12  1  0.488  0.109  0.750  1.0
  Ti  Ti13  1  0.621  0.512  0.750  1.0
[/CIF]
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The material structure described by Mg4Ti3 is beta-derived structured and crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Mg(2), six equivalent Mg(1), and five equivalent Ti(1) atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with three equivalent Mg(2)Mg3Ti9 cuboctahedra, corners with six equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with nine equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with three equivalent Mg(2)Mg3Ti9 cuboctahedra, edges with four equivalent Mg(1)Mg7Ti5 cuboctahedra, edges with eleven equivalent Ti(1)Mg8Ti4 cuboctahedra, faces with three equivalent Mg(2)Mg3Ti9 cuboctahedra, faces with seven equivalent Ti(1)Mg8Ti4 cuboctahedra, and faces with ten equivalent Mg(1)Mg7Ti5 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Mg(1) and nine equivalent Ti(1) atoms to form MgMg3Ti9 cuboctahedra that share corners with nine equivalent Mg(1)Mg7Ti5 cuboctahedra, corners with nine equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with three equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with six equivalent Mg(2)Mg3Ti9 cuboctahedra, edges with nine equivalent Mg(1)Mg7Ti5 cuboctahedra, faces with two equivalent Mg(2)Mg3Ti9 cuboctahedra, faces with nine equivalent Mg(1)Mg7Ti5 cuboctahedra, and faces with nine equivalent Ti(1)Mg8Ti4 cuboctahedra. Ti(1) is bonded to three equivalent Mg(2), five equivalent Mg(1), and four equivalent Ti(1) atoms to form distorted TiMg8Ti4 cuboctahedra that share corners with three equivalent Mg(2)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(1)Mg8Ti4 cuboctahedra, corners with nine equivalent Mg(1)Mg7Ti5 cuboctahedra,  an edgeedge with one Mg(2)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(1)Mg8Ti4 cuboctahedra, edges with eleven equivalent Mg(1)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(2)Mg3Ti9 cuboctahedra, faces with seven equivalent Mg(1)Mg7Ti5 cuboctahedra, and faces with ten equivalent Ti(1)Mg8Ti4 cuboctahedra. is represented by the CIF file [CIF]
data_Mg4Ti3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.063
_cell_length_b   8.063
_cell_length_c   4.954
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   278.937
_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  0.196  0.249  0.750  1.0
  Mg  Mg1  1  0.751  0.947  0.750  1.0
  Mg  Mg2  1  0.947  0.196  0.250  1.0
  Mg  Mg3  1  0.333  0.667  0.750  1.0
  Mg  Mg4  1  0.667  0.333  0.250  1.0
  Mg  Mg5  1  0.053  0.804  0.750  1.0
  Mg  Mg6  1  0.249  0.053  0.250  1.0
  Mg  Mg7  1  0.804  0.751  0.250  1.0
  Ti  Ti8  1  0.379  0.488  0.250  1.0
  Ti  Ti9  1  0.512  0.891  0.250  1.0
  Ti  Ti10  1  0.891  0.379  0.750  1.0
  Ti  Ti11  1  0.109  0.621  0.250  1.0
  Ti  Ti12  1  0.488  0.109  0.750  1.0
  Ti  Ti13  1  0.621  0.512  0.750  1.0
[/CIF]
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