data_[Nb40Si12B12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [8.9679]
_cell_length_b [11.7527]
_cell_length_c [9.0325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Nb10(SiB)3]
_chemical_formula_sum '[Nb40 Si12 B12]'
_cell_volume [952.0076]
_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  16  0.1730  0.1416  0.4953  1.0
  Nb  Nb1  8  0.0000  0.1381  0.1686  1.0
  Nb  Nb2  8  0.0000  0.1418  0.8414  1.0
  Nb  Nb3  8  0.2463  0.0000  0.2524  1.0
  Si  Si4  8  0.2500  0.2500  0.2466  1.0
  Si  Si5  4  0.0000  0.0000  0.6197  1.0
  B  B6  8  0.1150  0.0000  0.0017  1.0
  B  B7  4  0.0000  0.0000  0.3777  1.0
]