data_Nd3I2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.24
_cell_length_b   9.24
_cell_length_c   9.24
_cell_angle_alpha   44.63
_cell_angle_beta   44.63
_cell_angle_gamma   44.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3I2
_chemical_formula_sum   'Nd6 I4'
_cell_volume   354.55
_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
  Nd  Nd4  1  0.73  0.88  0.54  1.0
  Nd  Nd5  1  0.24  0.09  0.54  1.0
  Nd  Nd6  1  0.03  0.03  0.54  1.0
  Nd  Nd7  1  0.97  0.97  0.38  1.0
  Nd  Nd8  1  0.76  0.91  0.38  1.0
  Nd  Nd9  1  0.27  0.12  0.38  1.0
  I  I0  1  0.0  0.0  0.25  1.0
  I  I1  1  0.0  0.0  0.21  1.0
  I  I2  1  0.0  0.0  0.71  1.0
  I  I3  1  0.0  0.0  0.67  1.0

data_Nd3I2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   9.24
_cell_angle_alpha   67.68
_cell_angle_beta   67.68
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nd3I2
_chemical_formula_sum   'Nd6 I4'
_cell_volume   354.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Nd  Nd0  2  0.03  0.58  0.86  1.0
  Nd  Nd1  2  0.09  0.58  0.59  1.0
  Nd  Nd2  2  0.12  0.42  0.69  1.0
  I  I3  2  0.0  0.25  0.25  1.0
  I  I4  2  0.0  0.29  0.21  1.0

Nd Nd Nd Nd Nd Nd I I I I
Nd3I2 is alpha oxygen structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Nd3I2 clusters. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted single-bond geometry to one Nd(2) atom. The Nd(1)-Nd(2) bond length is 1.08 Å. In the second Nd site, Nd(2) is bonded in an L-shaped geometry to one Nd(1) and one I(2) atom. The Nd(2)-I(2) bond length is 1.95 Å. In the third Nd site, Nd(3) is bonded in a single-bond geometry to one I(1) atom. The Nd(3)-I(1) bond length is 0.89 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted single-bond geometry to one Nd(3) and one I(2) atom. The I(1)-I(2) bond length is 0.40 Å. In the second I site, I(2) is bonded in a water-like geometry to one Nd(2) and one I(1) atom.