data_[Zr64Al16Ni32]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [13.1472]
_cell_length_b [13.1472]
_cell_length_c [13.1472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zr4AlNi2]
_chemical_formula_sum '[Zr64 Al16 Ni32]'
_cell_volume [2272.4706]
_cell_formula_units_Z [16]
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  48  0.0000  0.0000  0.2267  1
  Zr  Zr1  16  0.1250  0.1250  0.6250  1
  Al  Al2  16  0.1250  0.1250  0.1250  1
  Ni  Ni3  32  0.0747  0.0747  0.4253  1
]