[CIF]
data_Ti3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64885588
_cell_length_b   5.64885588
_cell_length_c   13.07878507
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Fe
_chemical_formula_sum   'Ti18 Fe6'
_cell_volume   361.42569479
_cell_formula_units_Z   6
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
  Fe  Fe0  1  0.00000000  0.00000000  9.80908880  1
  Fe  Fe1  1  0.00000000  0.00000000  3.26969627  1
  Fe  Fe2  1  0.00000000  3.26136847  1.14237603  1
  Fe  Fe3  1  0.00000000  3.26136847  5.39701651  1
  Fe  Fe4  1  2.82442794  1.63068423  11.93640904  1
  Fe  Fe5  1  2.82442794  1.63068423  7.68176856  1
  Ti  Ti6  1  4.15336534  2.39794659  9.80908880  1
  Ti  Ti7  1  -1.32893739  2.49410610  3.26969627  1
  Ti  Ti8  1  -0.00000000  1.63364195  11.98816729  1
  Ti  Ti9  1  -0.00000000  1.63364195  7.63001032  1
  Ti  Ti10  1  -1.40965251  4.07523172  11.98816729  1
  Ti  Ti11  1  -1.40965251  4.07523172  7.63001032  1
  Ti  Ti12  1  1.41477543  0.81682098  1.09061778  1
  Ti  Ti13  1  1.41477543  0.81682098  5.44877475  1
  Ti  Ti14  1  2.82442794  0.09615951  9.80908880  1
  Ti  Ti15  1  0.00000000  4.79589319  3.26969627  1
  Ti  Ti16  1  1.49549055  2.39794659  9.80908880  1
  Ti  Ti17  1  1.32893739  2.49410610  3.26969627  1
  Ti  Ti18  1  1.40965251  4.07523172  11.98816729  1
  Ti  Ti19  1  1.40965251  4.07523172  7.63001032  1
  Ti  Ti20  1  4.23408045  0.81682098  1.09061778  1
  Ti  Ti21  1  4.23408045  0.81682098  5.44877475  1
  Ti  Ti22  1  2.82442794  3.25841075  1.09061778  1
  Ti  Ti23  1  2.82442794  3.25841075  5.44877475  1
[/CIF]
