data_Y2TiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   3.13
_cell_angle_alpha   100.04
_cell_angle_beta   100.04
_cell_angle_gamma   115.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiFe
_chemical_formula_sum   'Y2 Ti1 Fe1'
_cell_volume   89.79
_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
  Y  Y2  1  0.03  0.46  0.48  1.0
  Y  Y3  1  0.03  0.54  0.48  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.09  0.0  0.0  1.0

data_Y2TiFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   115.83
_cell_angle_beta   100.04
_cell_angle_gamma   100.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiFe
_chemical_formula_sum   'Y2 Ti1 Fe1'
_cell_volume   89.79
_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
  Y  Y0  1  0.48  0.03  0.46  1.0
  Y  Y1  1  0.48  0.03  0.54  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.09  0.0  1.0

Y Y Ti Fe