data_TiFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   116.82
_cell_angle_beta   116.82
_cell_angle_gamma   116.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe3
_chemical_formula_sum   'Ti1 Fe3'
_cell_volume   48.73
_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  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.03  0.83  0.86  1.0
  Fe  Fe1  1  0.0  0.34  0.86  1.0
  Fe  Fe2  1  0.97  0.83  0.86  1.0

data_TiFe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   116.82
_cell_angle_beta   100.38
_cell_angle_gamma   100.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe3
_chemical_formula_sum   'Ti1 Fe3'
_cell_volume   48.73
_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  0.0  0.0  1.0
  Fe  Fe1  1  0.86  0.83  0.03  1.0
  Fe  Fe2  1  0.86  0.86  0.52  1.0
  Fe  Fe3  1  0.86  0.88  0.03  1.0

Ti Fe Fe Fe