data_[Sc22Al18Ni8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [13.3088]
_cell_length_b [20.0059]
_cell_length_c [3.2711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sc11Al9Ni4]
_chemical_formula_sum '[Sc22 Al18 Ni8]'
_cell_volume [870.9440]
_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  8  0.2406  0.1719  0.0000  1
  Sc  Sc1  4  0.0000  0.1601  0.0000  1
  Sc  Sc2  4  0.0000  0.3725  0.0000  1
  Sc  Sc3  4  0.1920  0.5000  0.0000  1
  Sc  Sc4  2  0.0000  0.0000  0.0000  1
  Al  Al5  8  0.1036  0.2648  0.5000  1
  Al  Al6  8  0.1474  0.0702  0.5000  1
  Al  Al7  2  0.0000  0.5000  0.5000  1
  Ni  Ni8  8  0.1538  0.3982  0.5000  1
]