data_Li2TiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.95
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiFe
_chemical_formula_sum   'Li2 Ti1 Fe1'
_cell_volume   60.58
_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  Li1  1  0.88  0.0  0.66  1.0
  Li  Li2  1  0.48  0.48  0.66  1.0
  Ti  Ti3  1  0.95  0.0  0.89  1.0
  Fe  Fe0  1  0.41  0.48  0.02  1.0

data_Li2TiFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   2.98
_cell_length_c   6.89
_cell_angle_alpha   90.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiFe
_chemical_formula_sum   'Li2 Ti1 Fe1'
_cell_volume   60.58
_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  0.12  0.34  1.0
  Li  Li1  1  0.52  0.52  0.34  1.0
  Ti  Ti2  1  0.0  0.05  0.11  1.0
  Fe  Fe3  1  0.52  0.59  0.98  1.0

Li Li Ti Fe
Li Li Ti Fe 0 1 o - o 0 1 o o o 0 1 + o o 0 2 o o o 1 3 o o + 2 3 + o + 2 3 + - + 2 3 o o + 2 3 o - + 