data_LiMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   59.62
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg6Ti
_chemical_formula_sum   'Li1 Mg6 Ti1'
_cell_volume   172.31
_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
  Li  Li0  1  0.0  0.0  0.32  1.0
  Mg  Mg1  1  0.51  0.53  0.38  1.0
  Mg  Mg2  1  0.51  0.47  0.38  1.0
  Mg  Mg3  1  0.51  0.0  0.67  1.0
  Mg  Mg4  1  0.0  0.62  0.52  1.0
  Mg  Mg5  1  0.0  0.38  0.52  1.0
  Mg  Mg6  1  0.0  0.0  0.83  1.0
  Ti  Ti7  1  0.51  0.0  0.13  1.0

data_LiMg6Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.03
_cell_length_b   6.27
_cell_length_c   6.3
_cell_angle_alpha   119.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg6Ti
_chemical_formula_sum   'Li1 Mg6 Ti1'
_cell_volume   172.31
_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
  Li  Li0  1  0.0  0.32  0.32  1.0
  Mg  Mg1  1  -0.0  0.52  0.14  1.0
  Mg  Mg2  1  0.0  0.83  0.83  1.0
  Mg  Mg3  1  0.0  0.52  0.91  1.0
  Mg  Mg4  1  0.49  0.38  0.91  1.0
  Mg  Mg5  1  0.49  0.67  0.67  1.0
  Mg  Mg6  1  0.49  0.38  0.85  1.0
  Ti  Ti7  1  0.49  0.13  0.13  1.0

Li Mg Mg Mg Mg Mg Mg Ti
Li Mg Mg Mg Mg Mg Mg Ti 0 4 o - o 0 3 - o o 0 7 o o o 0 7 - o o 1 2 o o o 1 3 o o o 1 7 o + o 2 3 o o o 2 7 o + o 3 6 o o o 3 6 + o o 3 5 + o o 3 7 o o + 4 5 o o o 5 6 o o o 6 7 o o + 6 7 - o + 
LiMg6Ti crystallizes in the triclinic P1 space group. Li(1) is bonded in a 1-coordinate geometry to one Mg(4), two equivalent Mg(3), two equivalent Mg(6), and two equivalent Ti(1) atoms. The Li(1)-Mg(4) bond length is 2.08 Å. There is one shorter (3.28 Å) and one longer (3.38 Å) Li(1)-Mg(3) bond length. There is one shorter (3.10 Å) and one longer (3.20 Å) Li(1)-Mg(6) bond length. There is one shorter (2.74 Å) and one longer (2.85 Å) Li(1)-Ti(1) bond length. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Mg(2) and one Ti(1) atom. The Mg(1)-Mg(2) bond length is 0.36 Å. The Mg(1)-Ti(1) bond length is 2.57 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Mg(1) and one Mg(3) atom. The Mg(2)-Mg(3) bond length is 2.58 Å. In the third Mg site, Mg(3) is bonded in a 7-coordinate geometry to two equivalent Li(1), one Mg(2), two equivalent Mg(6), and two equivalent Ti(1) atoms. There is one shorter (2.65 Å) and one longer (2.77 Å) Mg(3)-Mg(6) bond length. There is one shorter (2.89 Å) and one longer (3.41 Å) Mg(3)-Ti(1) bond length. In the fourth Mg site, Mg(4) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Mg(5) atom. The Mg(4)-Mg(5) bond length is 1.50 Å. In the fifth Mg site, Mg(5) is bonded in a 2-coordinate geometry to one Mg(4) and one Mg(6) atom. The Mg(5)-Mg(6) bond length is 2.19 Å. In the sixth Mg site, Mg(6) is bonded to two equivalent Li(1), one Mg(5), two equivalent Mg(3), and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing MgLi2Mg3Ti2 pentagonal bipyramids. There is one shorter (3.08 Å) and one longer (3.19 Å) Mg(6)-Ti(1) bond length. Ti(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), one Mg(1), two equivalent Mg(3), and two equivalent Mg(6) atoms.