data_Mg5Ti4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38
_cell_length_b   8.38
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Ti4
_chemical_formula_sum   'Mg10 Ti8'
_cell_volume   349.58
_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  0.69  0.65  0.31  1.0
  Mg  Mg1  1  0.01  0.0  0.31  1.0
  Mg  Mg2  1  0.5  0.6  0.31  1.0
  Mg  Mg3  1  0.5  0.6  0.44  1.0
  Mg  Mg4  1  0.37  0.0  0.44  1.0
  Mg  Mg5  1  0.31  0.65  0.44  1.0
  Mg  Mg6  1  0.0  0.84  0.87  1.0
  Mg  Mg7  1  0.19  0.42  0.0  1.0
  Mg  Mg8  1  0.19  0.42  0.87  1.0
  Mg  Mg9  1  0.0  0.84  0.0  1.0
  Ti  Ti10  1  0.0  0.0  0.87  1.0
  Ti  Ti11  1  0.0  0.0  0.0  1.0
  Ti  Ti12  1  0.22  0.12  0.31  1.0
  Ti  Ti13  1  0.93  0.0  0.31  1.0
  Ti  Ti14  1  0.03  0.14  0.31  1.0
  Ti  Ti15  1  0.97  0.14  0.44  1.0
  Ti  Ti16  1  0.45  0.0  0.44  1.0
  Ti  Ti17  1  0.78  0.12  0.44  1.0

data_Mg5Ti4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.75
_cell_length_b   8.38
_cell_length_c   8.38
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Ti4
_chemical_formula_sum   'Mg10 Ti8'
_cell_volume   349.58
_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  0.0  0.0  0.84  1.0
  Mg  Mg1  1  0.0  0.19  0.42  1.0
  Mg  Mg2  1  0.31  0.01  0.0  1.0
  Mg  Mg3  1  0.31  0.5  0.6  1.0
  Mg  Mg4  1  0.31  0.69  0.65  1.0
  Mg  Mg5  1  0.44  0.31  0.65  1.0
  Mg  Mg6  1  0.44  0.37  0.0  1.0
  Mg  Mg7  1  0.44  0.5  0.6  1.0
  Mg  Mg8  1  0.87  0.0  0.84  1.0
  Mg  Mg9  1  0.87  0.19  0.42  1.0
  Ti  Ti10  1  0.0  0.0  0.0  1.0
  Ti  Ti11  1  0.31  0.03  0.14  1.0
  Ti  Ti12  1  0.31  0.22  0.12  1.0
  Ti  Ti13  1  0.31  0.93  0.0  1.0
  Ti  Ti14  1  0.44  0.45  0.0  1.0
  Ti  Ti15  1  0.44  0.78  0.12  1.0
  Ti  Ti16  1  0.44  0.97  0.14  1.0
  Ti  Ti17  1  0.87  0.0  0.0  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Ti Ti Ti Ti Ti Ti Ti
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Ti Ti Ti Ti Ti Ti Ti 0 3 o o o 0 2 o o o 1 13 - o o 1 12 o o o 1 14 o o o 2 3 o o o 2 5 o o o 3 5 o o o 4 16 o o o 6 9 o o + 7 8 o o - 10 11 o o + 12 14 o o o 13 14 + o o 14 15 - o o 15 17 o o o 
Mg5Ti4 crystallizes in the triclinic P1 space group. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to one Mg(10), one Mg(3), one Mg(4), and one Ti(4) atom. The Mg(1)-Mg(10) bond length is 2.90 Å. The Mg(1)-Mg(3) bond length is 1.42 Å. The Mg(1)-Mg(4) bond length is 1.56 Å. The Mg(1)-Ti(4) bond length is 2.58 Å. In the second Mg site, Mg(2) is bonded in a 1-coordinate geometry to one Ti(2), one Ti(3), one Ti(4), and one Ti(5) atom. The Mg(2)-Ti(2) bond length is 1.79 Å. The Mg(2)-Ti(3) bond length is 1.58 Å. The Mg(2)-Ti(4) bond length is 0.59 Å. The Mg(2)-Ti(5) bond length is 1.07 Å. In the third Mg site, Mg(3) is bonded in a single-bond geometry to one Mg(1), one Mg(4), and one Mg(6) atom. The Mg(3)-Mg(4) bond length is 0.73 Å. The Mg(3)-Mg(6) bond length is 1.95 Å. In the fourth Mg site, Mg(4) is bonded in a single-bond geometry to one Mg(1), one Mg(3), and one Mg(6) atom. The Mg(4)-Mg(6) bond length is 1.85 Å. In the fifth Mg site, Mg(5) is bonded in a distorted bent 150 degrees geometry to one Mg(6), one Ti(3), and one Ti(7) atom. The Mg(5)-Mg(6) bond length is 2.67 Å. The Mg(5)-Ti(3) bond length is 2.10 Å. The Mg(5)-Ti(7) bond length is 0.59 Å. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to one Mg(3), one Mg(4), one Mg(5), one Mg(8), one Mg(9), and one Ti(7) atom. The Mg(6)-Mg(8) bond length is 3.04 Å. The Mg(6)-Mg(9) bond length is 3.04 Å. The Mg(6)-Ti(7) bond length is 2.53 Å. In the seventh Mg site, Mg(7) is bonded in an L-shaped geometry to one Mg(10) and one Ti(1) atom. The Mg(7)-Mg(10) bond length is 0.72 Å. The Mg(7)-Ti(1) bond length is 1.36 Å. In the eighth Mg site, Mg(8) is bonded in a 2-coordinate geometry to one Mg(6), one Mg(9), and one Ti(5) atom. The Mg(8)-Mg(9) bond length is 0.72 Å. The Mg(8)-Ti(5) bond length is 2.71 Å. In the ninth Mg site, Mg(9) is bonded in a distorted single-bond geometry to one Mg(6) and one Mg(8) atom. In the tenth Mg site, Mg(10) is bonded in a distorted L-shaped geometry to one Mg(1), one Mg(7), and one Ti(2) atom. The Mg(10)-Ti(2) bond length is 1.36 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in an L-shaped geometry to one Mg(7) and one Ti(2) atom. The Ti(1)-Ti(2) bond length is 0.72 Å. In the second Ti site, Ti(2) is bonded in a distorted T-shaped geometry to one Mg(10), one Mg(2), and one Ti(1) atom. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Mg(2), one Mg(5), and one Ti(5) atom. The Ti(3)-Ti(5) bond length is 1.69 Å. In the fourth Ti site, Ti(4) is bonded in a single-bond geometry to one Mg(1), one Mg(2), and one Ti(6) atom. The Ti(4)-Ti(6) bond length is 1.28 Å. In the fifth Ti site, Ti(5) is bonded in a 1-coordinate geometry to one Mg(2), one Mg(8), one Ti(3), and one Ti(6) atom. The Ti(5)-Ti(6) bond length is 0.91 Å. In the sixth Ti site, Ti(6) is bonded in a 3-coordinate geometry to one Ti(4), one Ti(5), and one Ti(8) atom. The Ti(6)-Ti(8) bond length is 1.51 Å. In the seventh Ti site, Ti(7) is bonded in a single-bond geometry to one Mg(5) and one Mg(6) atom. In the eighth Ti site, Ti(8) is bonded in a distorted single-bond geometry to one Ti(6) atom.