data_SrTiFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   4.05
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiFe2
_chemical_formula_sum   'Sr1 Ti1 Fe2'
_cell_volume   67.11
_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  Sr2  1  0.68  0.0  0.47  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.02  0.47  1.0
  Fe  Fe1  1  0.68  0.02  0.0  1.0

data_SrTiFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.05
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiFe2
_chemical_formula_sum   'Sr1 Ti1 Fe2'
_cell_volume   67.11
_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  0.68  0.0  0.47  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.02  0.47  1.0
  Fe  Fe3  1  0.68  0.02  0.0  1.0

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