data_[Zr18Pd22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [10.4517]
_cell_length_b [10.4517]
_cell_length_c [6.8810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Zr9Pd11]
_chemical_formula_sum '[Zr18 Pd22]'
_cell_volume [751.6683]
_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  0.0847  0.2607  0.5000  1.0
  Zr  Zr1  8  0.0948  0.3066  0.0000  1.0
  Zr  Zr2  2  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  16  0.1127  0.7781  0.2128  1.0
  Pd  Pd4  4  0.0000  0.5000  0.2500  1.0
  Pd  Pd5  2  0.0000  0.0000  0.5000  1.0
]