The material described by Nb3Si crystallizes in the tetragonal P4_2/n space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to four equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to three equivalent Si(1) atoms. In the third Nb site, Nb(3) is bonded in a 2-coordinate geometry to two equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Nb(3), three equivalent Nb(2), and four equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_Nb3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.224
_cell_length_b   10.260
_cell_length_c   10.260
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   549.949
_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  1  0.523  0.104  0.267  1.0
  Nb  Nb1  1  0.023  0.733  0.604  1.0
  Nb  Nb2  1  0.023  0.767  0.896  1.0
  Nb  Nb3  1  0.523  0.396  0.233  1.0
  Nb  Nb4  1  0.477  0.896  0.733  1.0
  Nb  Nb5  1  0.977  0.267  0.396  1.0
  Nb  Nb6  1  0.977  0.233  0.104  1.0
  Nb  Nb7  1  0.477  0.604  0.767  1.0
  Nb  Nb8  1  0.235  0.061  0.536  1.0
  Nb  Nb9  1  0.735  0.464  0.561  1.0
  Nb  Nb10  1  0.735  0.036  0.939  1.0
  Nb  Nb11  1  0.235  0.439  0.964  1.0
  Nb  Nb12  1  0.765  0.939  0.464  1.0
  Nb  Nb13  1  0.265  0.536  0.439  1.0
  Nb  Nb14  1  0.265  0.964  0.061  1.0
  Nb  Nb15  1  0.765  0.561  0.036  1.0
  Nb  Nb16  1  0.284  0.665  0.152  1.0
  Nb  Nb17  1  0.784  0.848  0.165  1.0
  Nb  Nb18  1  0.784  0.652  0.335  1.0
  Nb  Nb19  1  0.284  0.835  0.348  1.0
  Nb  Nb20  1  0.716  0.335  0.848  1.0
  Nb  Nb21  1  0.216  0.152  0.835  1.0
  Nb  Nb22  1  0.216  0.348  0.665  1.0
  Nb  Nb23  1  0.716  0.165  0.652  1.0
  Si  Si24  1  0.970  0.545  0.778  1.0
  Si  Si25  1  0.470  0.222  0.045  1.0
  Si  Si26  1  0.470  0.278  0.455  1.0
  Si  Si27  1  0.970  0.955  0.722  1.0
  Si  Si28  1  0.030  0.455  0.222  1.0
  Si  Si29  1  0.530  0.778  0.955  1.0
  Si  Si30  1  0.530  0.722  0.545  1.0
  Si  Si31  1  0.030  0.045  0.278  1.0
[/CIF]
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The material described by Nb3Si crystallizes in the tetragonal P4_2/n space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to four equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to three equivalent Si(1) atoms. In the third Nb site, Nb(3) is bonded in a 2-coordinate geometry to two equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Nb(3), three equivalent Nb(2), and four equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_Nb3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.224
_cell_length_b   10.260
_cell_length_c   10.260
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   549.949
_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  1  0.523  0.104  0.267  1.0
  Nb  Nb1  1  0.023  0.733  0.604  1.0
  Nb  Nb2  1  0.023  0.767  0.896  1.0
  Nb  Nb3  1  0.523  0.396  0.233  1.0
  Nb  Nb4  1  0.477  0.896  0.733  1.0
  Nb  Nb5  1  0.977  0.267  0.396  1.0
  Nb  Nb6  1  0.977  0.233  0.104  1.0
  Nb  Nb7  1  0.477  0.604  0.767  1.0
  Nb  Nb8  1  0.235  0.061  0.536  1.0
  Nb  Nb9  1  0.735  0.464  0.561  1.0
  Nb  Nb10  1  0.735  0.036  0.939  1.0
  Nb  Nb11  1  0.235  0.439  0.964  1.0
  Nb  Nb12  1  0.765  0.939  0.464  1.0
  Nb  Nb13  1  0.265  0.536  0.439  1.0
  Nb  Nb14  1  0.265  0.964  0.061  1.0
  Nb  Nb15  1  0.765  0.561  0.036  1.0
  Nb  Nb16  1  0.284  0.665  0.152  1.0
  Nb  Nb17  1  0.784  0.848  0.165  1.0
  Nb  Nb18  1  0.784  0.652  0.335  1.0
  Nb  Nb19  1  0.284  0.835  0.348  1.0
  Nb  Nb20  1  0.716  0.335  0.848  1.0
  Nb  Nb21  1  0.216  0.152  0.835  1.0
  Nb  Nb22  1  0.216  0.348  0.665  1.0
  Nb  Nb23  1  0.716  0.165  0.652  1.0
  Si  Si24  1  0.970  0.545  0.778  1.0
  Si  Si25  1  0.470  0.222  0.045  1.0
  Si  Si26  1  0.470  0.278  0.455  1.0
  Si  Si27  1  0.970  0.955  0.722  1.0
  Si  Si28  1  0.030  0.455  0.222  1.0
  Si  Si29  1  0.530  0.778  0.955  1.0
  Si  Si30  1  0.530  0.722  0.545  1.0
  Si  Si31  1  0.030  0.045  0.278  1.0
[/CIF]
.