data_[Sc2Ga16Fe8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.6118]
_cell_length_b [8.6118]
_cell_length_c [5.0506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sc(Ga2Fe)4]
_chemical_formula_sum '[Sc2 Ga16 Fe8]'
_cell_volume [374.5637]
_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
  Ga  Ga1  8  0.0000  0.2179  0.5000  1
  Ga  Ga2  8  0.0000  0.3328  0.0000  1
  Fe  Fe3  8  0.2500  0.2500  0.2500  1
]