data_[Sc24Fe16Si48]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.0705]
_cell_length_b [18.4324]
_cell_length_c [14.4280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sc3(FeSi3)2]
_chemical_formula_sum '[Sc24 Fe16 Si48]'
_cell_volume [1348.4721]
_cell_formula_units_Z [8]
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  0.0346  0.3228  1
  Sc  Sc1  8  0.0000  0.1248  0.5900  1
  Sc  Sc2  8  0.0000  0.2108  0.8192  1
  Fe  Fe3  8  0.0000  0.0443  0.8785  1
  Fe  Fe4  8  0.2500  0.2500  0.0000  1
  Si  Si5  8  0.0000  0.0874  0.1438  1
  Si  Si6  8  0.0000  0.1414  0.9903  1
  Si  Si7  8  0.0000  0.1634  0.4132  1
  Si  Si8  8  0.0000  0.2270  0.1353  1
  Si  Si9  8  0.2489  0.0000  0.5000  1
  Si  Si10  8  0.2500  0.0880  0.7500  1
]