data_[Zr18Ni22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.9931]
_cell_length_b [9.9931]
_cell_length_c [6.4752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Zr9Ni11]
_chemical_formula_sum '[Zr18 Ni22]'
_cell_volume [646.6276]
_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  0.0848  0.7476  0.5000  1.0
  Zr  Zr1  8  0.0906  0.6887  0.0000  1.0
  Zr  Zr2  2  0.0000  0.0000  0.0000  1.0
  Ni  Ni3  16  0.1189  0.2238  0.2057  1.0
  Ni  Ni4  4  0.0000  0.5000  0.2500  1.0
  Ni  Ni5  2  0.0000  0.0000  0.5000  1.0
]