data_[Al16Fe4Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3460]
_cell_length_b [4.0362]
_cell_length_c [5.0329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al8Fe2Ni]
_chemical_formula_sum '[Al16 Fe4 Ni2]'
_cell_volume [316.6646]
_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  4  0.0411  0.0000  0.7967  1.0
  Al  Al1  4  0.0945  0.5000  0.4652  1.0
  Al  Al2  4  0.1519  0.5000  0.0021  1.0
  Al  Al3  4  0.2299  0.0000  0.3258  1.0
  Fe  Fe4  4  0.1934  0.0000  0.7891  1.0
  Ni  Ni5  2  0.0000  0.5000  0.0000  1.0
]