data_[Nb8Al8Cu8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.1020]
_cell_length_b [5.0785]
_cell_length_c [8.5899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NbAlCu]
_chemical_formula_sum '[Nb8 Al8 Cu8]'
_cell_volume [353.4375]
_cell_formula_units_Z [8]
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
[
  Nb  Nb0  4  0.1832  0.0000  0.3369  1.0
  Nb  Nb1  4  0.3123  0.0000  0.6650  1.0
  Al  Al2  4  0.2365  0.0000  0.0052  1.0
  Al  Al3  4  0.5000  0.2426  0.4095  1.0
  Cu  Cu4  4  0.0000  0.2394  0.5874  1.0
  Cu  Cu5  2  0.0000  0.0000  0.8277  1.0
  Cu  Cu6  2  0.5000  0.0000  0.1642  1.0
]