data_[Sr2Mn1Fe1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Mn  1.5500  1.4000  0.6483
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8902]
_cell_length_b [3.8902]
_cell_length_c [7.8787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sr2MnFeO6]
_chemical_formula_sum '[Sr2 Mn1 Fe1 O6]'
_cell_volume [119.2302]
_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  2  0.0000  0.0000  0.2516  1.0
  Mn  Mn1  1  0.5000  0.5000  0.5000  1.0
  Fe  Fe2  1  0.5000  0.5000  0.0000  1.0
  O  O3  2  0.0000  0.5000  0.0000  1.0
  O  O4  2  0.0000  0.5000  0.5000  1.0
  O  O5  2  0.5000  0.5000  0.2554  1.0
]