The compound described by Nb3I is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Nb(1) is bonded in a 4-coordinate geometry to four equivalent I(1) atoms. I(1) is bonded to twelve equivalent Nb(1) atoms to form a mixture of face and corner-sharing INb12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.073
_cell_length_b   6.073
_cell_length_c   5.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   160.064
_cell_formula_units_Z   2
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  0.847  0.153  0.750  1.0
  Nb  Nb1  1  0.305  0.153  0.750  1.0
  Nb  Nb2  1  0.847  0.695  0.750  1.0
  Nb  Nb3  1  0.153  0.847  0.250  1.0
  Nb  Nb4  1  0.695  0.847  0.250  1.0
  Nb  Nb5  1  0.153  0.305  0.250  1.0
  I  I6  1  0.667  0.333  0.250  1.0
  I  I7  1  0.333  0.667  0.750  1.0
[/CIF]
.
The compound described by Nb3I is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Nb(1) is bonded in a 4-coordinate geometry to four equivalent I(1) atoms. I(1) is bonded to twelve equivalent Nb(1) atoms to form a mixture of face and corner-sharing INb12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.073
_cell_length_b   6.073
_cell_length_c   5.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   160.064
_cell_formula_units_Z   2
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  0.847  0.153  0.750  1.0
  Nb  Nb1  1  0.305  0.153  0.750  1.0
  Nb  Nb2  1  0.847  0.695  0.750  1.0
  Nb  Nb3  1  0.153  0.847  0.250  1.0
  Nb  Nb4  1  0.695  0.847  0.250  1.0
  Nb  Nb5  1  0.153  0.305  0.250  1.0
  I  I6  1  0.667  0.333  0.250  1.0
  I  I7  1  0.333  0.667  0.750  1.0
[/CIF]
.