data_Ti2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   107.29
_cell_angle_beta   107.29
_cell_angle_gamma   113.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Fe
_chemical_formula_sum   'Ti4 Fe2'
_cell_volume   89.46
_cell_formula_units_Z   2
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
  Ti  Ti2  1  0.87  0.03  0.0  1.0
  Ti  Ti3  1  0.87  0.97  0.66  1.0
  Ti  Ti4  1  0.03  0.93  0.0  1.0
  Ti  Ti5  1  0.03  0.87  0.66  1.0
  Fe  Fe0  1  0.0  0.0  0.33  1.0
  Fe  Fe1  1  0.0  0.0  1.0  1.0

data_Ti2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   107.29
_cell_angle_beta   107.29
_cell_angle_gamma   113.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Fe
_chemical_formula_sum   'Ti4 Fe2'
_cell_volume   89.46
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.03  0.87  0.66  1.0
  Ti  Ti1  1  0.03  0.93  0.0  1.0
  Ti  Ti2  1  0.87  0.03  0.0  1.0
  Ti  Ti3  1  0.87  0.97  0.66  1.0
  Fe  Fe4  1  0.0  0.0  0.33  1.0
  Fe  Fe5  1  0.0  0.0  1.0  1.0

Ti Ti Ti Ti Fe Fe
Ti Ti Ti Ti Fe Fe 0 5 + o - 0 4 + o o 1 3 + o o 1 4 + + o 2 5 o + - 2 4 o + o 3 4 o + o 4 5 o o - 