data_BaSrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrFe2
_chemical_formula_sum   'Ba1 Sr1 Fe2'
_cell_volume   103.1
_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
  Ba  Ba0  1  0.22  0.0  0.52  1.0
  Sr  Sr3  1  0.0  0.0  0.47  1.0
  Fe  Fe1  1  0.0  0.0  0.28  1.0
  Fe  Fe2  1  0.22  0.0  0.85  1.0

data_BaSrFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrFe2
_chemical_formula_sum   'Ba1 Sr1 Fe2'
_cell_volume   103.1
_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
  Ba  Ba0  1  0.22  0.0  0.52  1.0
  Sr  Sr1  1  0.0  0.0  0.47  1.0
  Fe  Fe2  1  0.0  0.0  0.28  1.0
  Fe  Fe3  1  0.22  0.0  0.85  1.0

Ba Sr Fe Fe
Ba Sr Fe Fe 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 3 3 o + o 3 3 + o o 