data_LiTiFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.54
_cell_length_b   3.95
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   95.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiFe2
_chemical_formula_sum   'Li1 Ti1 Fe2'
_cell_volume   47.73
_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  Li2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.04  0.0  0.38  1.0
  Fe  Fe0  1  0.3  0.98  0.6  1.0
  Fe  Fe1  1  0.77  0.98  0.15  1.0

data_LiTiFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.54
_cell_length_b   3.95
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   95.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiFe2
_chemical_formula_sum   'Li1 Ti1 Fe2'
_cell_volume   47.73
_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  0.0  1.0
  Ti  Ti1  1  0.04  0.0  0.38  1.0
  Fe  Fe2  1  0.3  0.98  0.6  1.0
  Fe  Fe3  1  0.77  0.98  0.15  1.0

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