data_[Nb8Al12Ni16]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.0901]
_cell_length_b [14.0329]
_cell_length_c [6.9315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Nb2Al3Ni4]
_chemical_formula_sum '[Nb8 Al12 Ni16]'
_cell_volume [495.1080]
_cell_formula_units_Z [4]
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  8  0.0000  0.0935  0.4017  1
  Al  Al1  8  0.2500  0.2406  0.7500  1
  Al  Al2  4  0.0000  0.0000  0.0000  1
  Ni  Ni3  8  0.0000  0.1723  0.0120  1
  Ni  Ni4  8  0.2500  0.0689  0.7500  1
]