data_[Sc4Fe4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [3.2350]
_cell_length_b [14.4156]
_cell_length_c [5.1907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ScFeO3]
_chemical_formula_sum '[Sc4 Fe4 O12]'
_cell_volume [242.0619]
_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
[
  Sc  Sc0  4  0.0000  0.1811  0.9957  1
  Fe  Fe1  4  0.0000  0.4532  0.0096  1
  O  O2  4  0.0000  0.0787  0.6832  1
  O  O3  4  0.0000  0.2574  0.3289  1
  O  O4  4  0.0000  0.4177  0.6517  1
]