The material described by Nb4Te17I4 crystallizes in the monoclinic C2/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(3), one Te(4), one Te(9), two equivalent Te(2), and two equivalent Te(6) atoms. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one Te(1), one Te(3), one Te(4), one Te(7), one Te(8), one Te(9), and two equivalent Te(5) atoms. There are nine inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(4), and one I(1) atom. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one Te(6) atom. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(7) atom. In the fourth Te site, Te(4) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(1) atom. In the fifth Te site, Te(5) is bonded in a 4-coordinate geometry to two equivalent Nb(2), one Te(8), and one I(2) atom. In the sixth Te site, Te(6) is bonded in a 2-coordinate geometry to two equivalent Nb(1), one Te(2), and one I(1) atom. In the seventh Te site, Te(7) is bonded in a 3-coordinate geometry to one Nb(2), one Te(3), and one Te(9) atom. In the eighth Te site, Te(8) is bonded in a 4-coordinate geometry to two equivalent Nb(2) and two equivalent Te(5) atoms. In the ninth Te site, Te(9) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(7), and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Te(1), one Te(6), and one Te(9) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Te(5) atom. is represented by the CIF card [CIF]
data_Nb4Te17I4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.306
_cell_length_b   9.306
_cell_length_c   27.077
_cell_angle_alpha   77.084
_cell_angle_beta   77.098
_cell_angle_gamma   54.150
_symmetry_Int_Tables_number   1
_cell_volume   1839.752
_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  0.094  0.526  0.443  1.0
  Nb  Nb1  1  0.907  0.474  0.557  1.0
  Nb  Nb2  1  0.621  0.225  0.828  1.0
  Nb  Nb3  1  0.526  0.093  0.943  1.0
  Nb  Nb4  1  0.775  0.379  0.672  1.0
  Nb  Nb5  1  0.474  0.907  0.057  1.0
  Nb  Nb6  1  0.225  0.621  0.328  1.0
  Nb  Nb7  1  0.379  0.775  0.172  1.0
  Te  Te8  1  0.418  0.460  0.907  1.0
  Te  Te9  1  0.075  0.663  0.530  1.0
  Te  Te10  1  0.100  0.351  0.646  1.0
  Te  Te11  1  0.337  0.925  0.970  1.0
  Te  Te12  1  0.582  0.540  0.093  1.0
  Te  Te13  1  0.665  0.732  0.633  1.0
  Te  Te14  1  0.610  0.196  0.725  1.0
  Te  Te15  1  0.798  0.761  0.991  1.0
  Te  Te16  1  0.965  0.880  0.823  1.0
  Te  Te17  1  0.547  0.452  0.250  1.0
  Te  Te18  1  0.761  0.798  0.491  1.0
  Te  Te19  1  0.906  0.148  0.600  1.0
  Te  Te20  1  0.335  0.268  0.367  1.0
  Te  Te21  1  0.460  0.418  0.407  1.0
  Te  Te22  1  0.239  0.202  0.509  1.0
  Te  Te23  1  0.035  0.120  0.177  1.0
  Te  Te24  1  0.120  0.035  0.677  1.0
  Te  Te25  1  0.196  0.610  0.225  1.0
  Te  Te26  1  0.453  0.548  0.750  1.0
  Te  Te27  1  0.804  0.390  0.775  1.0
  Te  Te28  1  0.268  0.335  0.867  1.0
  Te  Te29  1  0.880  0.965  0.323  1.0
  Te  Te30  1  0.202  0.239  0.009  1.0
  Te  Te31  1  0.390  0.804  0.275  1.0
  Te  Te32  1  0.925  0.337  0.470  1.0
  Te  Te33  1  0.663  0.075  0.030  1.0
  Te  Te34  1  0.649  0.900  0.854  1.0
  Te  Te35  1  0.852  0.094  0.900  1.0
  Te  Te36  1  0.351  0.100  0.146  1.0
  Te  Te37  1  0.732  0.665  0.133  1.0
  Te  Te38  1  0.094  0.852  0.400  1.0
  Te  Te39  1  0.540  0.582  0.593  1.0
  Te  Te40  1  0.148  0.906  0.100  1.0
  Te  Te41  1  0.900  0.649  0.354  1.0
  I  I42  1  0.528  0.262  0.556  1.0
  I  I43  1  0.902  0.799  0.706  1.0
  I  I44  1  0.202  0.097  0.794  1.0
  I  I45  1  0.738  0.472  0.944  1.0
  I  I46  1  0.262  0.528  0.055  1.0
  I  I47  1  0.098  0.201  0.294  1.0
  I  I48  1  0.798  0.902  0.206  1.0
  I  I49  1  0.472  0.738  0.445  1.0
[/CIF]
.
The material described by Nb4Te17I4 crystallizes in the monoclinic C2/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(3), one Te(4), one Te(9), two equivalent Te(2), and two equivalent Te(6) atoms. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one Te(1), one Te(3), one Te(4), one Te(7), one Te(8), one Te(9), and two equivalent Te(5) atoms. There are nine inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(4), and one I(1) atom. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one Te(6) atom. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(7) atom. In the fourth Te site, Te(4) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(1) atom. In the fifth Te site, Te(5) is bonded in a 4-coordinate geometry to two equivalent Nb(2), one Te(8), and one I(2) atom. In the sixth Te site, Te(6) is bonded in a 2-coordinate geometry to two equivalent Nb(1), one Te(2), and one I(1) atom. In the seventh Te site, Te(7) is bonded in a 3-coordinate geometry to one Nb(2), one Te(3), and one Te(9) atom. In the eighth Te site, Te(8) is bonded in a 4-coordinate geometry to two equivalent Nb(2) and two equivalent Te(5) atoms. In the ninth Te site, Te(9) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(7), and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Te(1), one Te(6), and one Te(9) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Te(5) atom. is represented by the CIF card [CIF]
data_Nb4Te17I4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.306
_cell_length_b   9.306
_cell_length_c   27.077
_cell_angle_alpha   77.084
_cell_angle_beta   77.098
_cell_angle_gamma   54.150
_symmetry_Int_Tables_number   1
_cell_volume   1839.752
_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  0.094  0.526  0.443  1.0
  Nb  Nb1  1  0.907  0.474  0.557  1.0
  Nb  Nb2  1  0.621  0.225  0.828  1.0
  Nb  Nb3  1  0.526  0.093  0.943  1.0
  Nb  Nb4  1  0.775  0.379  0.672  1.0
  Nb  Nb5  1  0.474  0.907  0.057  1.0
  Nb  Nb6  1  0.225  0.621  0.328  1.0
  Nb  Nb7  1  0.379  0.775  0.172  1.0
  Te  Te8  1  0.418  0.460  0.907  1.0
  Te  Te9  1  0.075  0.663  0.530  1.0
  Te  Te10  1  0.100  0.351  0.646  1.0
  Te  Te11  1  0.337  0.925  0.970  1.0
  Te  Te12  1  0.582  0.540  0.093  1.0
  Te  Te13  1  0.665  0.732  0.633  1.0
  Te  Te14  1  0.610  0.196  0.725  1.0
  Te  Te15  1  0.798  0.761  0.991  1.0
  Te  Te16  1  0.965  0.880  0.823  1.0
  Te  Te17  1  0.547  0.452  0.250  1.0
  Te  Te18  1  0.761  0.798  0.491  1.0
  Te  Te19  1  0.906  0.148  0.600  1.0
  Te  Te20  1  0.335  0.268  0.367  1.0
  Te  Te21  1  0.460  0.418  0.407  1.0
  Te  Te22  1  0.239  0.202  0.509  1.0
  Te  Te23  1  0.035  0.120  0.177  1.0
  Te  Te24  1  0.120  0.035  0.677  1.0
  Te  Te25  1  0.196  0.610  0.225  1.0
  Te  Te26  1  0.453  0.548  0.750  1.0
  Te  Te27  1  0.804  0.390  0.775  1.0
  Te  Te28  1  0.268  0.335  0.867  1.0
  Te  Te29  1  0.880  0.965  0.323  1.0
  Te  Te30  1  0.202  0.239  0.009  1.0
  Te  Te31  1  0.390  0.804  0.275  1.0
  Te  Te32  1  0.925  0.337  0.470  1.0
  Te  Te33  1  0.663  0.075  0.030  1.0
  Te  Te34  1  0.649  0.900  0.854  1.0
  Te  Te35  1  0.852  0.094  0.900  1.0
  Te  Te36  1  0.351  0.100  0.146  1.0
  Te  Te37  1  0.732  0.665  0.133  1.0
  Te  Te38  1  0.094  0.852  0.400  1.0
  Te  Te39  1  0.540  0.582  0.593  1.0
  Te  Te40  1  0.148  0.906  0.100  1.0
  Te  Te41  1  0.900  0.649  0.354  1.0
  I  I42  1  0.528  0.262  0.556  1.0
  I  I43  1  0.902  0.799  0.706  1.0
  I  I44  1  0.202  0.097  0.794  1.0
  I  I45  1  0.738  0.472  0.944  1.0
  I  I46  1  0.262  0.528  0.055  1.0
  I  I47  1  0.098  0.201  0.294  1.0
  I  I48  1  0.798  0.902  0.206  1.0
  I  I49  1  0.472  0.738  0.445  1.0
[/CIF]
.