data_[Ba8Sc4Fe4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [3.4637]
_cell_length_b [15.2209]
_cell_length_c [11.0683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ScFeO5]
_chemical_formula_sum '[Ba8 Sc4 Fe4 O20]'
_cell_volume [583.5269]
_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
[
  Ba  Ba0  4  0.0000  0.1127  0.6788  1
  Ba  Ba1  4  0.0000  0.1337  0.3132  1
  Sc  Sc2  4  0.0000  0.2124  0.0239  1
  Fe  Fe3  4  0.0000  0.4409  0.4460  1
  O  O4  4  0.0000  0.0544  0.0267  1
  O  O5  4  0.0000  0.2894  0.6412  1
  O  O6  4  0.0000  0.3191  0.3933  1
  O  O7  4  0.0000  0.3405  0.0022  1
  O  O8  4  0.0000  0.4988  0.2986  1
]