The material structure described by ThI3 crystallizes in the monoclinic P2/m space group. There are five inequivalent Th sites. In the first Th site, Th(1) is bonded in a body-centered cubic geometry to four equivalent I(3) and four equivalent I(6) atoms. In the second Th site, Th(2) is bonded in a body-centered cubic geometry to four equivalent I(4) and four equivalent I(5) atoms. In the third Th site, Th(3) is bonded in a 8-coordinate geometry to two equivalent I(3), two equivalent I(4), two equivalent I(5), and two equivalent I(6) atoms. In the fourth Th site, Th(4) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(3), two equivalent I(6), and two equivalent I(7) atoms. In the fifth Th site, Th(5) is bonded in a 8-coordinate geometry to two equivalent I(2), two equivalent I(4), two equivalent I(5), and two equivalent I(8) atoms. There are eight inequivalent I sites. In the first I site, I(1) is bonded in a 2-coordinate geometry to two equivalent Th(4) atoms. In the second I site, I(2) is bonded in a 2-coordinate geometry to two equivalent Th(5) atoms. In the third I site, I(3) is bonded in a distorted trigonal non-coplanar geometry to one Th(1), one Th(3), and one Th(4) atom. In the fourth I site, I(4) is bonded in a distorted trigonal non-coplanar geometry to one Th(2), one Th(3), and one Th(5) atom. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to one Th(2), one Th(3), and one Th(5) atom. In the sixth I site, I(6) is bonded in a distorted trigonal non-coplanar geometry to one Th(1), one Th(3), and one Th(4) atom. In the seventh I site, I(7) is bonded in a 2-coordinate geometry to two equivalent Th(4) atoms. In the eighth I site, I(8) is bonded in a 2-coordinate geometry to two equivalent Th(5) atoms. is represented by the CIF card [CIF]
data_ThI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.280
_cell_length_b   11.160
_cell_length_c   14.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   114.661
_symmetry_Int_Tables_number   1
_cell_volume   1402.659
_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
  Th  Th0  1  0.500  0.000  0.000  1.0
  Th  Th1  1  0.500  0.000  0.500  1.0
  Th  Th2  1  0.500  0.000  0.750  1.0
  Th  Th3  1  0.500  0.000  0.250  1.0
  Th  Th4  1  0.844  0.345  0.000  1.0
  Th  Th5  1  0.499  0.655  0.500  1.0
  Th  Th6  1  0.156  0.655  0.000  1.0
  Th  Th7  1  0.501  0.345  0.500  1.0
  I  I8  1  0.000  0.500  0.820  1.0
  I  I9  1  0.500  0.500  0.680  1.0
  I  I10  1  0.000  0.500  0.180  1.0
  I  I11  1  0.500  0.500  0.320  1.0
  I  I12  1  0.177  0.904  0.870  1.0
  I  I13  1  0.272  0.095  0.630  1.0
  I  I14  1  0.823  0.096  0.870  1.0
  I  I15  1  0.728  0.905  0.630  1.0
  I  I16  1  0.823  0.096  0.130  1.0
  I  I17  1  0.728  0.905  0.370  1.0
  I  I18  1  0.177  0.904  0.130  1.0
  I  I19  1  0.272  0.095  0.370  1.0
  I  I20  1  0.272  0.752  0.628  1.0
  I  I21  1  0.521  0.249  0.872  1.0
  I  I22  1  0.728  0.248  0.628  1.0
  I  I23  1  0.479  0.751  0.872  1.0
  I  I24  1  0.728  0.248  0.372  1.0
  I  I25  1  0.479  0.751  0.128  1.0
  I  I26  1  0.272  0.752  0.372  1.0
  I  I27  1  0.521  0.249  0.128  1.0
  I  I28  1  0.209  0.389  0.000  1.0
  I  I29  1  0.820  0.612  0.500  1.0
  I  I30  1  0.791  0.611  0.000  1.0
  I  I31  1  0.180  0.388  0.500  1.0
[/CIF]
.
The material structure described by ThI3 crystallizes in the monoclinic P2/m space group. There are five inequivalent Th sites. In the first Th site, Th(1) is bonded in a body-centered cubic geometry to four equivalent I(3) and four equivalent I(6) atoms. In the second Th site, Th(2) is bonded in a body-centered cubic geometry to four equivalent I(4) and four equivalent I(5) atoms. In the third Th site, Th(3) is bonded in a 8-coordinate geometry to two equivalent I(3), two equivalent I(4), two equivalent I(5), and two equivalent I(6) atoms. In the fourth Th site, Th(4) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(3), two equivalent I(6), and two equivalent I(7) atoms. In the fifth Th site, Th(5) is bonded in a 8-coordinate geometry to two equivalent I(2), two equivalent I(4), two equivalent I(5), and two equivalent I(8) atoms. There are eight inequivalent I sites. In the first I site, I(1) is bonded in a 2-coordinate geometry to two equivalent Th(4) atoms. In the second I site, I(2) is bonded in a 2-coordinate geometry to two equivalent Th(5) atoms. In the third I site, I(3) is bonded in a distorted trigonal non-coplanar geometry to one Th(1), one Th(3), and one Th(4) atom. In the fourth I site, I(4) is bonded in a distorted trigonal non-coplanar geometry to one Th(2), one Th(3), and one Th(5) atom. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to one Th(2), one Th(3), and one Th(5) atom. In the sixth I site, I(6) is bonded in a distorted trigonal non-coplanar geometry to one Th(1), one Th(3), and one Th(4) atom. In the seventh I site, I(7) is bonded in a 2-coordinate geometry to two equivalent Th(4) atoms. In the eighth I site, I(8) is bonded in a 2-coordinate geometry to two equivalent Th(5) atoms. is represented by the CIF card [CIF]
data_ThI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.280
_cell_length_b   11.160
_cell_length_c   14.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   114.661
_symmetry_Int_Tables_number   1
_cell_volume   1402.659
_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
  Th  Th0  1  0.500  0.000  0.000  1.0
  Th  Th1  1  0.500  0.000  0.500  1.0
  Th  Th2  1  0.500  0.000  0.750  1.0
  Th  Th3  1  0.500  0.000  0.250  1.0
  Th  Th4  1  0.844  0.345  0.000  1.0
  Th  Th5  1  0.499  0.655  0.500  1.0
  Th  Th6  1  0.156  0.655  0.000  1.0
  Th  Th7  1  0.501  0.345  0.500  1.0
  I  I8  1  0.000  0.500  0.820  1.0
  I  I9  1  0.500  0.500  0.680  1.0
  I  I10  1  0.000  0.500  0.180  1.0
  I  I11  1  0.500  0.500  0.320  1.0
  I  I12  1  0.177  0.904  0.870  1.0
  I  I13  1  0.272  0.095  0.630  1.0
  I  I14  1  0.823  0.096  0.870  1.0
  I  I15  1  0.728  0.905  0.630  1.0
  I  I16  1  0.823  0.096  0.130  1.0
  I  I17  1  0.728  0.905  0.370  1.0
  I  I18  1  0.177  0.904  0.130  1.0
  I  I19  1  0.272  0.095  0.370  1.0
  I  I20  1  0.272  0.752  0.628  1.0
  I  I21  1  0.521  0.249  0.872  1.0
  I  I22  1  0.728  0.248  0.628  1.0
  I  I23  1  0.479  0.751  0.872  1.0
  I  I24  1  0.728  0.248  0.372  1.0
  I  I25  1  0.479  0.751  0.128  1.0
  I  I26  1  0.272  0.752  0.372  1.0
  I  I27  1  0.521  0.249  0.128  1.0
  I  I28  1  0.209  0.389  0.000  1.0
  I  I29  1  0.820  0.612  0.500  1.0
  I  I30  1  0.791  0.611  0.000  1.0
  I  I31  1  0.180  0.388  0.500  1.0
[/CIF]
.