data_Ti2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   154.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Fe
_chemical_formula_sum   'Ti4 Fe2'
_cell_volume   84.4
_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  0.49  1.0  0.1  1.0
  Ti  Ti3  1  0.49  0.97  0.3  1.0
  Ti  Ti4  1  0.49  0.03  0.1  1.0
  Ti  Ti5  1  0.49  0.0  0.3  1.0
  Fe  Fe0  1  0.49  0.43  0.1  1.0
  Fe  Fe1  1  0.49  0.57  0.3  1.0

data_Ti2Fe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.98
_cell_length_b   4.4
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   102.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2Fe
_chemical_formula_sum   'Ti4 Fe2'
_cell_volume   84.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.4  0.5  1.0
  Ti  Ti1  2  0.03  0.6  0.53  1.0
  Fe  Fe2  2  0.43  0.6  0.93  1.0

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