data_[Sc4Fe4Si8]
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 [Pnma]
_cell_length_a [6.1730]
_cell_length_b [3.9595]
_cell_length_c [9.3987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScFeSi2]
_chemical_formula_sum '[Sc4 Fe4 Si8]'
_cell_volume [229.7208]
_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  0.2321  0.2500  0.3268  1.0
  Fe  Fe1  4  0.0795  0.2500  0.5994  1.0
  Si  Si2  4  0.0495  0.7500  0.1618  1.0
  Si  Si3  4  0.2428  0.7500  0.5327  1.0
]