data_Ti3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   116.52
_cell_angle_beta   116.52
_cell_angle_gamma   116.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Fe
_chemical_formula_sum   'Ti3 Fe1'
_cell_volume   58.9
_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  Ti1  1  0.88  0.77  0.94  1.0
  Ti  Ti2  1  0.12  0.77  0.94  1.0
  Ti  Ti3  1  0.0  0.45  0.94  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Ti3Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   116.52
_cell_angle_beta   100.88
_cell_angle_gamma   100.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Fe
_chemical_formula_sum   'Ti3 Fe1'
_cell_volume   58.9
_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  0.94  0.07  0.17  1.0
  Ti  Ti1  1  0.94  0.82  0.17  1.0
  Ti  Ti2  1  0.94  0.94  0.49  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Ti Ti Ti Fe