data_[Sc4Fe4Ni8]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [4.6531]
_cell_length_b [4.4985]
_cell_length_c [11.4121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ScFeNi2]
_chemical_formula_sum '[Sc4 Fe4 Ni8]'
_cell_volume [238.8778]
_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  2  0.2500  0.0000  0.3118  1
  Sc  Sc1  2  0.2500  0.5000  0.0911  1
  Fe  Fe2  2  0.2500  0.0000  0.5523  1
  Fe  Fe3  2  0.2500  0.5000  0.6724  1
  Ni  Ni4  4  0.2500  0.2449  0.8441  1
  Ni  Ni5  2  0.0000  0.0000  0.0000  1
  Ni  Ni6  2  0.0000  0.5000  0.5000  1
]