data_ThI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14
_cell_length_b   8.14
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThI2
_chemical_formula_sum   'Th2 I4'
_cell_volume   251.14
_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
  Th  Th4  1  0.0  0.0  0.0  1.0
  Th  Th5  1  0.07  0.07  0.9  1.0
  I  I0  1  0.25  0.25  0.0  1.0
  I  I1  1  0.89  0.89  0.0  1.0
  I  I2  1  0.32  0.82  0.9  1.0
  I  I3  1  0.82  0.32  0.9  1.0

data_ThI2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   11.51
_cell_length_b   11.51
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ThI2
_chemical_formula_sum   'Th4 I8'
_cell_volume   502.27
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Th  Th1  2  0.07  0.0  0.9  1.0
  I  I2  4  0.07  0.25  0.9  1.0
  I  I3  2  0.25  0.0  0.0  1.0
  I  I4  2  0.39  0.5  0.0  1.0

Th Th I I I I
ThI2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ThI2 clusters. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a distorted bent 150 degrees geometry to one Th(2), one I(2), and two equivalent I(3) atoms. The Th(1)-Th(2) bond length is 0.87 Å. The Th(1)-I(2) bond length is 1.31 Å. Both Th(1)-I(3) bond lengths are 3.00 Å. In the second Th site, Th(2) is bonded in a 4-coordinate geometry to one Th(1), one I(1), and two equivalent I(3) atoms. The Th(2)-I(1) bond length is 2.13 Å. Both Th(2)-I(3) bond lengths are 2.87 Å. There are three inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Th(2) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Th(1) atom. In the third I site, I(3) is bonded in a 2-coordinate geometry to one Th(1) and one Th(2) atom.