data_[Sc8Fe20C16]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [4.8944]
_cell_length_b [8.9607]
_cell_length_c [10.1677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Sc2Fe5C4]
_chemical_formula_sum '[Sc8 Fe20 C16]'
_cell_volume [445.9343]
_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  8  0.0000  0.0000  0.1447  1.0
  Fe  Fe1  8  0.2500  0.2500  0.0000  1.0
  Fe  Fe2  8  0.2500  0.2500  0.2500  1.0
  Fe  Fe3  4  0.0000  0.0000  0.5000  1.0
  C  C4  16  0.0000  0.1564  0.3666  1.0
]