data_[Zr20Al12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [11.1054]
_cell_length_b [11.1054]
_cell_length_c [5.3963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zr5Al3]
_chemical_formula_sum '[Zr20 Al12]'
_cell_volume [665.5286]
_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
[
  Zr  Zr0  16  0.0787  0.2194  0.5000  1.0
  Zr  Zr1  4  0.0000  0.5000  0.2500  1.0
  Al  Al2  8  0.1632  0.3368  0.0000  1.0
  Al  Al3  4  0.0000  0.0000  0.2500  1.0
]