The crystal structure described by NbTe2(SeI3)2 is gamma plutonium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two NbTe2(SeI3)2 clusters. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to one Te(2), one Te(3), one Se(1), one Se(2), one Se(3), one Se(4), one I(4), and one I(6) atom. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one Te(1), one Te(4), one Se(1), one Se(2), one Se(3), one Se(4), one I(10), and one I(12) atom. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Nb(2), one I(1), one I(10), one I(12), and one I(7) atom. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Nb(1), one I(4), one I(6), one I(8), and one I(9) atom. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to one Nb(1), one I(2), one I(4), one I(5), and one I(6) atom. In the fourth Te site, Te(4) is bonded in a 5-coordinate geometry to one Nb(2), one I(10), one I(11), one I(12), and one I(3) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Se(3) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Se(4) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Se(1) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Se(2) atom. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Te(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Te(3) atom. In the third I site, I(3) is bonded in a single-bond geometry to one Te(4) atom. In the fourth I site, I(4) is bonded in a 3-coordinate geometry to one Nb(1), one Te(2), and one Te(3) atom. In the fifth I site, I(5) is bonded in a single-bond geometry to one Te(3) atom. In the sixth I site, I(6) is bonded in a 3-coordinate geometry to one Nb(1), one Te(2), and one Te(3) atom. In the seventh I site, I(7) is bonded in a single-bond geometry to one Te(1) atom. In the eighth I site, I(8) is bonded in a single-bond geometry to one Te(2) atom. In the ninth I site, I(9) is bonded in a single-bond geometry to one Te(2) atom. In the tenth I site, I(10) is bonded in a 3-coordinate geometry to one Nb(2), one Te(1), and one Te(4) atom. In the eleventh I site, I(11) is bonded in a single-bond geometry to one Te(4) atom. In the twelfth I site, I(12) is bonded in a 3-coordinate geometry to one Nb(2), one Te(1), and one Te(4) atom. is represented by the CIF file [CIF]
data_NbTe2(SeI3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.550
_cell_length_b   12.310
_cell_length_c   15.908
_cell_angle_alpha   98.116
_cell_angle_beta   95.685
_cell_angle_gamma   117.714
_symmetry_Int_Tables_number   1
_cell_volume   1946.961
_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  1  0.664  0.416  0.250  1.0
  Nb  Nb1  1  0.529  0.492  0.750  1.0
  Nb  Nb2  1  0.336  0.584  0.750  1.0
  Nb  Nb3  1  0.471  0.508  0.250  1.0
  Te  Te4  1  0.455  0.225  0.739  1.0
  Te  Te5  1  0.594  0.152  0.248  1.0
  Te  Te6  1  0.951  0.576  0.254  1.0
  Te  Te7  1  0.818  0.652  0.762  1.0
  Te  Te8  1  0.406  0.848  0.752  1.0
  Te  Te9  1  0.545  0.775  0.261  1.0
  Te  Te10  1  0.182  0.348  0.238  1.0
  Te  Te11  1  0.049  0.424  0.746  1.0
  Se  Se12  1  0.625  0.535  0.134  1.0
  Se  Se13  1  0.508  0.389  0.366  1.0
  Se  Se14  1  0.375  0.465  0.866  1.0
  Se  Se15  1  0.492  0.611  0.634  1.0
  Se  Se16  1  0.453  0.330  0.127  1.0
  Se  Se17  1  0.681  0.593  0.373  1.0
  Se  Se18  1  0.319  0.407  0.627  1.0
  Se  Se19  1  0.547  0.670  0.873  1.0
  I  I20  1  0.706  0.868  0.140  1.0
  I  I21  1  0.943  0.219  0.605  1.0
  I  I22  1  0.140  0.199  0.361  1.0
  I  I23  1  0.842  0.381  0.380  1.0
  I  I24  1  0.983  0.704  0.118  1.0
  I  I25  1  0.223  0.688  0.879  1.0
  I  I26  1  0.158  0.619  0.620  1.0
  I  I27  1  0.777  0.312  0.121  1.0
  I  I28  1  0.258  0.077  0.590  1.0
  I  I29  1  0.543  0.924  0.617  1.0
  I  I30  1  0.382  0.997  0.111  1.0
  I  I31  1  0.294  0.132  0.860  1.0
  I  I32  1  0.057  0.781  0.395  1.0
  I  I33  1  0.742  0.923  0.410  1.0
  I  I34  1  0.698  0.444  0.879  1.0
  I  I35  1  0.302  0.556  0.121  1.0
  I  I36  1  0.926  0.847  0.913  1.0
  I  I37  1  0.860  0.801  0.639  1.0
  I  I38  1  0.457  0.076  0.383  1.0
  I  I39  1  0.074  0.153  0.087  1.0
  I  I40  1  0.650  0.396  0.623  1.0
  I  I41  1  0.350  0.604  0.377  1.0
  I  I42  1  0.017  0.296  0.882  1.0
  I  I43  1  0.618  0.003  0.889  1.0
[/CIF]
.
The crystal structure described by NbTe2(SeI3)2 is gamma plutonium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two NbTe2(SeI3)2 clusters. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to one Te(2), one Te(3), one Se(1), one Se(2), one Se(3), one Se(4), one I(4), and one I(6) atom. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one Te(1), one Te(4), one Se(1), one Se(2), one Se(3), one Se(4), one I(10), and one I(12) atom. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Nb(2), one I(1), one I(10), one I(12), and one I(7) atom. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Nb(1), one I(4), one I(6), one I(8), and one I(9) atom. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to one Nb(1), one I(2), one I(4), one I(5), and one I(6) atom. In the fourth Te site, Te(4) is bonded in a 5-coordinate geometry to one Nb(2), one I(10), one I(11), one I(12), and one I(3) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Se(3) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Se(4) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Se(1) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Se(2) atom. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Te(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Te(3) atom. In the third I site, I(3) is bonded in a single-bond geometry to one Te(4) atom. In the fourth I site, I(4) is bonded in a 3-coordinate geometry to one Nb(1), one Te(2), and one Te(3) atom. In the fifth I site, I(5) is bonded in a single-bond geometry to one Te(3) atom. In the sixth I site, I(6) is bonded in a 3-coordinate geometry to one Nb(1), one Te(2), and one Te(3) atom. In the seventh I site, I(7) is bonded in a single-bond geometry to one Te(1) atom. In the eighth I site, I(8) is bonded in a single-bond geometry to one Te(2) atom. In the ninth I site, I(9) is bonded in a single-bond geometry to one Te(2) atom. In the tenth I site, I(10) is bonded in a 3-coordinate geometry to one Nb(2), one Te(1), and one Te(4) atom. In the eleventh I site, I(11) is bonded in a single-bond geometry to one Te(4) atom. In the twelfth I site, I(12) is bonded in a 3-coordinate geometry to one Nb(2), one Te(1), and one Te(4) atom. is represented by the CIF file [CIF]
data_NbTe2(SeI3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.550
_cell_length_b   12.310
_cell_length_c   15.908
_cell_angle_alpha   98.116
_cell_angle_beta   95.685
_cell_angle_gamma   117.714
_symmetry_Int_Tables_number   1
_cell_volume   1946.961
_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  1  0.664  0.416  0.250  1.0
  Nb  Nb1  1  0.529  0.492  0.750  1.0
  Nb  Nb2  1  0.336  0.584  0.750  1.0
  Nb  Nb3  1  0.471  0.508  0.250  1.0
  Te  Te4  1  0.455  0.225  0.739  1.0
  Te  Te5  1  0.594  0.152  0.248  1.0
  Te  Te6  1  0.951  0.576  0.254  1.0
  Te  Te7  1  0.818  0.652  0.762  1.0
  Te  Te8  1  0.406  0.848  0.752  1.0
  Te  Te9  1  0.545  0.775  0.261  1.0
  Te  Te10  1  0.182  0.348  0.238  1.0
  Te  Te11  1  0.049  0.424  0.746  1.0
  Se  Se12  1  0.625  0.535  0.134  1.0
  Se  Se13  1  0.508  0.389  0.366  1.0
  Se  Se14  1  0.375  0.465  0.866  1.0
  Se  Se15  1  0.492  0.611  0.634  1.0
  Se  Se16  1  0.453  0.330  0.127  1.0
  Se  Se17  1  0.681  0.593  0.373  1.0
  Se  Se18  1  0.319  0.407  0.627  1.0
  Se  Se19  1  0.547  0.670  0.873  1.0
  I  I20  1  0.706  0.868  0.140  1.0
  I  I21  1  0.943  0.219  0.605  1.0
  I  I22  1  0.140  0.199  0.361  1.0
  I  I23  1  0.842  0.381  0.380  1.0
  I  I24  1  0.983  0.704  0.118  1.0
  I  I25  1  0.223  0.688  0.879  1.0
  I  I26  1  0.158  0.619  0.620  1.0
  I  I27  1  0.777  0.312  0.121  1.0
  I  I28  1  0.258  0.077  0.590  1.0
  I  I29  1  0.543  0.924  0.617  1.0
  I  I30  1  0.382  0.997  0.111  1.0
  I  I31  1  0.294  0.132  0.860  1.0
  I  I32  1  0.057  0.781  0.395  1.0
  I  I33  1  0.742  0.923  0.410  1.0
  I  I34  1  0.698  0.444  0.879  1.0
  I  I35  1  0.302  0.556  0.121  1.0
  I  I36  1  0.926  0.847  0.913  1.0
  I  I37  1  0.860  0.801  0.639  1.0
  I  I38  1  0.457  0.076  0.383  1.0
  I  I39  1  0.074  0.153  0.087  1.0
  I  I40  1  0.650  0.396  0.623  1.0
  I  I41  1  0.350  0.604  0.377  1.0
  I  I42  1  0.017  0.296  0.882  1.0
  I  I43  1  0.618  0.003  0.889  1.0
[/CIF]
.