data_[Sr4Sc2Fe2As2O6]
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
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1272]
_cell_length_b [4.1272]
_cell_length_c [16.3353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Sr2ScFeAsO3]
_chemical_formula_sum '[Sr4 Sc2 Fe2 As2 O6]'
_cell_volume [278.2479]
_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  2  0.0000  0.5000  0.1981  1.0
  Sr  Sr1  2  0.0000  0.5000  0.4165  1.0
  Sc  Sc2  2  0.0000  0.5000  0.6876  1.0
  Fe  Fe3  2  0.0000  0.0000  0.0000  1.0
  As  As4  2  0.0000  0.5000  0.9014  1.0
  O  O5  4  0.0000  0.0000  0.2932  1.0
  O  O6  2  0.0000  0.5000  0.5650  1.0
]