data_[Sc2Fe16B8]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.6095]
_cell_length_b [7.6095]
_cell_length_c [4.3283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sc(Fe2B)4]
_chemical_formula_sum '[Sc2 Fe16 B8]'
_cell_volume [250.6268]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Fe  Fe1  8  0.0000  0.2221  0.5000  1
  Fe  Fe2  8  0.0000  0.3479  0.0000  1
  B  B3  8  0.2500  0.2500  0.2500  1
]