data_[Sr2Fe2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.7404]
_cell_length_b [3.9219]
_cell_length_c [7.2186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SrFeO3]
_chemical_formula_sum '[Sr2 Fe2 O6]'
_cell_volume [149.6160]
_cell_formula_units_Z [2]
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  0.3713  0.5000  0.2109  1.0
  Sr  Sr1  1  0.7641  0.0000  0.8168  1.0
  Fe  Fe2  1  0.1654  0.5000  0.6467  1.0
  Fe  Fe3  1  0.8916  0.0000  0.3132  1.0
  O  O4  1  0.0550  0.5000  0.8480  1.0
  O  O5  1  0.0968  0.0000  0.1790  1.0
  O  O6  1  0.1000  0.0000  0.5984  1.0
  O  O7  1  0.4661  0.5000  0.6208  1.0
  O  O8  1  0.5932  0.0000  0.1062  1.0
  O  O9  1  0.8668  0.5000  0.3799  1.0
]