data_[Ba2Sc1Fe1]
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
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7644]
_cell_length_b [3.7644]
_cell_length_c [9.6921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ba2ScFe]
_chemical_formula_sum '[Ba2 Sc1 Fe1]'
_cell_volume [137.3463]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.6735  1
  Ba  Ba1  1  0.5000  0.5000  0.0616  1
  Sc  Sc2  1  0.0000  0.0000  0.3349  1
  Fe  Fe3  1  0.5000  0.5000  0.4300  1
]