data_[Sr8Sc4Fe4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sc  1.3600  1.6000  0.8850
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.3722]
_cell_length_b [13.4631]
_cell_length_c [11.0164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2ScFeO5]
_chemical_formula_sum '[Sr8 Sc4 Fe4 O20]'
_cell_volume [500.1434]
_cell_formula_units_Z [4]
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  4  0.0000  0.0988  0.6784  1.0
  Sr  Sr1  4  0.0000  0.1465  0.3028  1.0
  Sc  Sc2  4  0.0000  0.2159  0.0211  1.0
  Fe  Fe3  4  0.0000  0.4701  0.4510  1.0
  O  O4  4  0.0000  0.0528  0.0358  1.0
  O  O5  4  0.0000  0.2785  0.6492  1.0
  O  O6  4  0.0000  0.3170  0.4016  1.0
  O  O7  4  0.0000  0.3701  0.9972  1.0
  O  O8  4  0.0000  0.4931  0.7866  1.0
]