data_[Al12Cu6Ni6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0532]
_cell_length_b [5.1282]
_cell_length_c [7.2770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2CuNi]
_chemical_formula_sum '[Al12 Cu6 Ni6]'
_cell_volume [329.6113]
_cell_formula_units_Z [6]
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  8  0.2057  0.2516  0.6975  1
  Al  Al1  4  0.0254  0.5000  0.1799  1
  Cu  Cu2  4  0.0635  0.0000  0.3684  1
  Cu  Cu3  2  0.0000  0.0000  0.0000  1
  Ni  Ni4  4  0.2291  0.5000  0.0142  1
  Ni  Ni5  2  0.0000  0.5000  0.5000  1
]