data_[Al56Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.8977]
_cell_length_b [9.8977]
_cell_length_c [9.8977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Al28Ni]
_chemical_formula_sum '[Al56 Ni2]'
_cell_volume [969.6264]
_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
[
  Al  Al0  24  0.0526  0.3618  0.6382  1
  Al  Al1  24  0.0944  0.0944  0.7150  1
  Al  Al2  8  0.1605  0.1605  0.1605  1
  Ni  Ni3  2  0.0000  0.0000  0.0000  1
]