The material described by NbTe4I crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to one Te(1), one Te(2), one Te(3), one Te(4), one Te(5), one Te(6), one Te(7), and one Te(8) atom. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one Te(1), one Te(2), one Te(3), one Te(4), one Te(5), one Te(6), one Te(7), and one Te(8) atom. There are eight inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(3) atom. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(7) atom. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(1), and one I(2) atom. In the fourth Te site, Te(4) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(6), and one I(1) atom. In the fifth Te site, Te(5) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(8) atom. In the sixth Te site, Te(6) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(4) atom. In the seventh Te site, Te(7) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(2), and one I(2) atom. In the eighth Te site, Te(8) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(5), and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in an L-shaped geometry to one Te(4) and one Te(8) atom. In the second I site, I(2) is bonded in an L-shaped geometry to one Te(3) and one Te(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbTe4I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.910
_cell_length_b   8.007
_cell_length_c   13.531
_cell_angle_alpha   80.569
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1700.523
_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  0.749  0.245  0.505  1.0
  Nb  Nb1  1  0.244  0.757  0.244  1.0
  Nb  Nb2  1  0.756  0.243  0.756  1.0
  Nb  Nb3  1  0.751  0.245  0.005  1.0
  Nb  Nb4  1  0.249  0.755  0.995  1.0
  Nb  Nb5  1  0.251  0.755  0.495  1.0
  Nb  Nb6  1  0.256  0.757  0.744  1.0
  Nb  Nb7  1  0.744  0.243  0.256  1.0
  Te  Te8  1  0.220  0.471  0.649  1.0
  Te  Te9  1  0.780  0.529  0.351  1.0
  Te  Te10  1  0.166  0.994  0.834  1.0
  Te  Te11  1  0.892  0.259  0.375  1.0
  Te  Te12  1  0.666  0.006  0.666  1.0
  Te  Te13  1  0.108  0.741  0.625  1.0
  Te  Te14  1  0.665  0.482  0.602  1.0
  Te  Te15  1  0.720  0.529  0.851  1.0
  Te  Te16  1  0.791  0.961  0.910  1.0
  Te  Te17  1  0.342  0.521  0.887  1.0
  Te  Te18  1  0.343  0.989  0.859  1.0
  Te  Te19  1  0.835  0.482  0.102  1.0
  Te  Te20  1  0.608  0.259  0.875  1.0
  Te  Te21  1  0.709  0.961  0.410  1.0
  Te  Te22  1  0.291  0.039  0.590  1.0
  Te  Te23  1  0.165  0.518  0.898  1.0
  Te  Te24  1  0.335  0.518  0.398  1.0
  Te  Te25  1  0.842  0.479  0.613  1.0
  Te  Te26  1  0.157  0.989  0.359  1.0
  Te  Te27  1  0.901  0.235  0.886  1.0
  Te  Te28  1  0.392  0.741  0.125  1.0
  Te  Te29  1  0.843  0.011  0.641  1.0
  Te  Te30  1  0.657  0.011  0.141  1.0
  Te  Te31  1  0.209  0.039  0.090  1.0
  Te  Te32  1  0.334  0.994  0.334  1.0
  Te  Te33  1  0.158  0.521  0.387  1.0
  Te  Te34  1  0.099  0.765  0.114  1.0
  Te  Te35  1  0.280  0.471  0.149  1.0
  Te  Te36  1  0.401  0.765  0.614  1.0
  Te  Te37  1  0.599  0.235  0.386  1.0
  Te  Te38  1  0.834  0.006  0.166  1.0
  Te  Te39  1  0.658  0.479  0.113  1.0
  I  I40  1  0.969  0.629  0.858  1.0
  I  I41  1  0.034  0.138  0.615  1.0
  I  I42  1  0.531  0.629  0.358  1.0
  I  I43  1  0.466  0.138  0.115  1.0
  I  I44  1  0.469  0.371  0.642  1.0
  I  I45  1  0.534  0.862  0.885  1.0
  I  I46  1  0.031  0.371  0.142  1.0
  I  I47  1  0.966  0.862  0.385  1.0
[/CIF]
.
The material described by NbTe4I crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to one Te(1), one Te(2), one Te(3), one Te(4), one Te(5), one Te(6), one Te(7), and one Te(8) atom. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one Te(1), one Te(2), one Te(3), one Te(4), one Te(5), one Te(6), one Te(7), and one Te(8) atom. There are eight inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(3) atom. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(7) atom. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(1), and one I(2) atom. In the fourth Te site, Te(4) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(6), and one I(1) atom. In the fifth Te site, Te(5) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(8) atom. In the sixth Te site, Te(6) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(4) atom. In the seventh Te site, Te(7) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(2), and one I(2) atom. In the eighth Te site, Te(8) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(5), and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in an L-shaped geometry to one Te(4) and one Te(8) atom. In the second I site, I(2) is bonded in an L-shaped geometry to one Te(3) and one Te(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbTe4I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.910
_cell_length_b   8.007
_cell_length_c   13.531
_cell_angle_alpha   80.569
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1700.523
_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  0.749  0.245  0.505  1.0
  Nb  Nb1  1  0.244  0.757  0.244  1.0
  Nb  Nb2  1  0.756  0.243  0.756  1.0
  Nb  Nb3  1  0.751  0.245  0.005  1.0
  Nb  Nb4  1  0.249  0.755  0.995  1.0
  Nb  Nb5  1  0.251  0.755  0.495  1.0
  Nb  Nb6  1  0.256  0.757  0.744  1.0
  Nb  Nb7  1  0.744  0.243  0.256  1.0
  Te  Te8  1  0.220  0.471  0.649  1.0
  Te  Te9  1  0.780  0.529  0.351  1.0
  Te  Te10  1  0.166  0.994  0.834  1.0
  Te  Te11  1  0.892  0.259  0.375  1.0
  Te  Te12  1  0.666  0.006  0.666  1.0
  Te  Te13  1  0.108  0.741  0.625  1.0
  Te  Te14  1  0.665  0.482  0.602  1.0
  Te  Te15  1  0.720  0.529  0.851  1.0
  Te  Te16  1  0.791  0.961  0.910  1.0
  Te  Te17  1  0.342  0.521  0.887  1.0
  Te  Te18  1  0.343  0.989  0.859  1.0
  Te  Te19  1  0.835  0.482  0.102  1.0
  Te  Te20  1  0.608  0.259  0.875  1.0
  Te  Te21  1  0.709  0.961  0.410  1.0
  Te  Te22  1  0.291  0.039  0.590  1.0
  Te  Te23  1  0.165  0.518  0.898  1.0
  Te  Te24  1  0.335  0.518  0.398  1.0
  Te  Te25  1  0.842  0.479  0.613  1.0
  Te  Te26  1  0.157  0.989  0.359  1.0
  Te  Te27  1  0.901  0.235  0.886  1.0
  Te  Te28  1  0.392  0.741  0.125  1.0
  Te  Te29  1  0.843  0.011  0.641  1.0
  Te  Te30  1  0.657  0.011  0.141  1.0
  Te  Te31  1  0.209  0.039  0.090  1.0
  Te  Te32  1  0.334  0.994  0.334  1.0
  Te  Te33  1  0.158  0.521  0.387  1.0
  Te  Te34  1  0.099  0.765  0.114  1.0
  Te  Te35  1  0.280  0.471  0.149  1.0
  Te  Te36  1  0.401  0.765  0.614  1.0
  Te  Te37  1  0.599  0.235  0.386  1.0
  Te  Te38  1  0.834  0.006  0.166  1.0
  Te  Te39  1  0.658  0.479  0.113  1.0
  I  I40  1  0.969  0.629  0.858  1.0
  I  I41  1  0.034  0.138  0.615  1.0
  I  I42  1  0.531  0.629  0.358  1.0
  I  I43  1  0.466  0.138  0.115  1.0
  I  I44  1  0.469  0.371  0.642  1.0
  I  I45  1  0.534  0.862  0.885  1.0
  I  I46  1  0.031  0.371  0.142  1.0
  I  I47  1  0.966  0.862  0.385  1.0
[/CIF]
.