data_Li2TiMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   5.37
_cell_angle_alpha   94.64
_cell_angle_beta   94.64
_cell_angle_gamma   31.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiMn
_chemical_formula_sum   'Li2 Ti1 Mn1'
_cell_volume   57.17
_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  0.22  0.0  0.21  1.0
  Li  Li1  1  0.77  0.0  0.1  1.0
  Ti  Ti3  1  0.46  0.0  0.63  1.0
  Mn  Mn2  1  0.15  0.0  0.43  1.0

data_Li2TiMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.46
_cell_length_b   4.52
_cell_length_c   5.37
_cell_angle_alpha   94.64
_cell_angle_beta   90.0
_cell_angle_gamma   105.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiMn
_chemical_formula_sum   'Li2 Ti1 Mn1'
_cell_volume   57.17
_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  0.23  0.9  1.0
  Li  Li1  1  0.0  0.78  0.79  1.0
  Ti  Ti2  1  0.0  0.54  0.37  1.0
  Mn  Mn3  1  0.0  0.85  0.57  1.0

Li Li Ti Mn
Li Li Ti Mn 0 3 o o o 0 1 o o o 0 1 - o o 0 1 o - o 1 1 + - o 1 3 + o o 2 3 o o o 
Li2TiMn crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to two equivalent Li(2) and one Mn(1) atom. There is one shorter (2.06 Å) and one longer (2.61 Å) Li(1)-Li(2) bond length. The Li(1)-Mn(1) bond length is 1.27 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Ti(1), and one Mn(1) atom. Both Li(2)-Li(2) bond lengths are 2.46 Å. The Li(2)-Ti(1) bond length is 2.77 Å. The Li(2)-Mn(1) bond length is 2.40 Å. Ti(1) is bonded in a 2-coordinate geometry to one Li(2) and one Mn(1) atom. The Ti(1)-Mn(1) bond length is 1.67 Å. Mn(1) is bonded in a single-bond geometry to one Li(1), one Li(2), and one Ti(1) atom.