data_[Sc9Fe27]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9023]
_cell_length_b [4.9023]
_cell_length_c [23.7237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ScFe3]
_chemical_formula_sum '[Sc9 Fe27]'
_cell_volume [493.7662]
_cell_formula_units_Z [9]
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  6  0.0000  0.0000  0.1423  1.0
  Sc  Sc1  3  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  18  0.0027  0.5014  0.9164  1.0
  Fe  Fe3  6  0.0000  0.0000  0.3330  1.0
  Fe  Fe4  3  -0.0000  -0.0000  0.5000  1.0
]