data_[Zr18Sc8Al22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [16.9673]
_cell_length_b [18.2828]
_cell_length_c [3.0465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr9Sc4Al11]
_chemical_formula_sum '[Zr18 Sc8 Al22]'
_cell_volume [945.0469]
_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
[
  Zr  Zr0  8  0.1200  0.0859  0.5000  1
  Zr  Zr1  8  0.1215  0.2544  0.5000  1
  Zr  Zr2  2  0.0000  0.5000  0.5000  1
  Sc  Sc3  8  0.1439  0.4162  0.5000  1
  Al  Al4  8  0.2439  0.1725  0.0000  1
  Al  Al5  4  0.0000  0.1699  0.0000  1
  Al  Al6  4  0.0000  0.3534  0.0000  1
  Al  Al7  4  0.2379  0.0000  0.0000  1
  Al  Al8  2  0.0000  0.0000  0.0000  1
]