data_[Nb40Al12Si12]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [5.1590]
_cell_length_b [14.4390]
_cell_length_c [14.4787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Nb10(AlSi)3]
_chemical_formula_sum '[Nb40 Al12 Si12]'
_cell_volume [1078.5266]
_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  0.1001  0.1763  1.0
  Nb  Nb1  8  0.0000  0.1003  0.8267  1.0
  Nb  Nb2  8  0.0000  0.1767  0.4009  1.0
  Nb  Nb3  8  0.0000  0.1795  0.5977  1.0
  Nb  Nb4  8  0.2488  0.0000  0.9981  1.0
  Al  Al5  8  0.2500  0.2500  0.2499  1.0
  Al  Al6  4  0.0000  0.0000  0.6651  1.0
  Si  Si7  8  0.0000  0.1634  0.0005  1.0
  Si  Si8  4  0.0000  0.0000  0.3347  1.0
]