data_Sr2TiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   7.24
_cell_angle_alpha   103.42
_cell_angle_beta   103.42
_cell_angle_gamma   52.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiFe
_chemical_formula_sum   'Sr2 Ti1 Fe1'
_cell_volume   112.61
_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  0.25  0.0  0.55  1.0
  Sr  Sr2  1  0.48  0.0  0.73  1.0
  Ti  Ti3  1  0.89  0.0  0.71  1.0
  Fe  Fe0  1  0.66  0.0  0.51  1.0

data_Sr2TiFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.5
_cell_length_c   7.24
_cell_angle_alpha   103.42
_cell_angle_beta   90.0
_cell_angle_gamma   116.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiFe
_chemical_formula_sum   'Sr2 Ti1 Fe1'
_cell_volume   112.61
_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  0.0  0.52  0.27  1.0
  Sr  Sr1  1  0.0  0.75  0.45  1.0
  Ti  Ti2  1  0.0  0.11  0.29  1.0
  Fe  Fe3  1  0.0  0.34  0.49  1.0

Sr Sr Ti Fe
Sr Sr Ti Fe 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 