data_[Al2Fe10Ni12]
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 [Immm]
_cell_length_a [3.5896]
_cell_length_b [7.1257]
_cell_length_c [10.7039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [AlFe5Ni6]
_chemical_formula_sum '[Al2 Fe10 Ni12]'
_cell_volume [273.7936]
_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  2  0.0000  0.0000  0.0000  1
  Fe  Fe1  4  0.0000  0.0000  0.3341  1
  Fe  Fe2  4  0.0000  0.5000  0.3262  1
  Fe  Fe3  2  0.0000  0.5000  0.0000  1
  Ni  Ni4  8  0.0000  0.2494  0.1677  1
  Ni  Ni5  4  0.0000  0.2511  0.5000  1
]