data_LiTi2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   145.91
_cell_angle_beta   131.73
_cell_angle_gamma   60.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Mn
_chemical_formula_sum   'Li1 Ti2 Mn1'
_cell_volume   57.95
_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  0.71  1.0
  Ti  Ti2  1  0.0  0.0  0.65  1.0
  Ti  Ti3  1  0.52  0.0  0.25  1.0
  Mn  Mn1  1  0.0  0.12  0.34  1.0

data_LiTi2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.25
_cell_length_c   5.19
_cell_angle_alpha   114.14
_cell_angle_beta   107.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Mn
_chemical_formula_sum   'Li1 Ti2 Mn1'
_cell_volume   57.95
_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  0.71  0.71  1.0
  Ti  Ti1  1  0.0  0.25  0.73  1.0
  Ti  Ti2  1  0.0  0.65  0.65  1.0
  Mn  Mn3  1  0.88  0.22  0.22  1.0

Li Ti Ti Mn