data_LiTiMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   4.79
_cell_angle_alpha   100.3
_cell_angle_beta   100.3
_cell_angle_gamma   35.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiMn2
_chemical_formula_sum   'Li1 Ti1 Mn2'
_cell_volume   52.15
_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  0.93  0.0  0.1  1.0
  Ti  Ti3  1  0.76  0.0  0.36  1.0
  Mn  Mn1  1  0.3  0.0  0.65  1.0
  Mn  Mn2  1  0.45  0.0  0.66  1.0

data_LiTiMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   4.35
_cell_length_c   4.79
_cell_angle_alpha   100.3
_cell_angle_beta   90.0
_cell_angle_gamma   107.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiMn2
_chemical_formula_sum   'Li1 Ti1 Mn2'
_cell_volume   52.15
_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  0.07  0.9  1.0
  Ti  Ti1  1  0.0  0.24  0.64  1.0
  Mn  Mn2  1  0.0  0.55  0.34  1.0
  Mn  Mn3  1  0.0  0.7  0.35  1.0

Li Ti Mn Mn
Li Ti Mn Mn 0 1 o o o 2 3 o o o 