data_Sr2TiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   3.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiFe
_chemical_formula_sum   'Sr2 Ti1 Fe1'
_cell_volume   105.61
_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
  Sr  Sr1  1  0.62  0.62  0.72  1.0
  Sr  Sr2  1  0.62  0.38  0.72  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.23  0.0  0.0  1.0

data_Sr2TiFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   111.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiFe
_chemical_formula_sum   'Sr2 Ti1 Fe1'
_cell_volume   105.61
_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
  Sr  Sr0  1  0.72  0.62  0.38  1.0
  Sr  Sr1  1  0.72  0.62  0.62  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.23  0.0  1.0

Sr Sr Ti Fe