data_Ti2Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Fe3
_chemical_formula_sum   'Ti2 Fe3'
_cell_volume   71.0
_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
  Ti  Ti3  1  0.05  0.18  0.92  1.0
  Ti  Ti4  1  0.0  0.36  0.98  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.05  0.18  0.3  1.0
  Fe  Fe2  1  0.0  0.36  0.6  1.0

data_Ti2Fe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Fe3
_chemical_formula_sum   'Ti2 Fe3'
_cell_volume   71.0
_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
  Ti  Ti0  1  0.0  0.36  0.98  1.0
  Ti  Ti1  1  0.05  0.18  0.92  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.36  0.6  1.0
  Fe  Fe4  1  0.05  0.18  0.3  1.0

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