data_CeNdI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18
_cell_length_b   9.18
_cell_length_c   7.75
_cell_angle_alpha   112.01
_cell_angle_beta   112.01
_cell_angle_gamma   111.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeNdI4
_chemical_formula_sum   'Ce2 Nd2 I8'
_cell_volume   455.42
_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
  Ce  Ce0  1  0.9  0.53  0.45  1.0
  Ce  Ce1  1  0.32  0.47  0.35  1.0
  Nd  Nd10  1  0.9  0.54  0.45  1.0
  Nd  Nd11  1  0.32  0.46  0.35  1.0
  I  I2  1  0.06  0.14  0.45  1.0
  I  I3  1  0.59  0.14  0.25  1.0
  I  I4  1  0.74  0.06  0.22  1.0
  I  I5  1  0.06  0.06  0.67  1.0
  I  I6  1  0.16  0.94  0.12  1.0
  I  I7  1  0.48  0.94  0.57  1.0
  I  I8  1  0.63  0.86  0.55  1.0
  I  I9  1  0.16  0.86  0.35  1.0

data_CeNdI4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.75
_cell_length_b   7.8
_cell_length_c   9.18
_cell_angle_alpha   112.19
_cell_angle_beta   112.01
_cell_angle_gamma   96.41
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CeNdI4
_chemical_formula_sum   'Ce2 Nd2 I8'
_cell_volume   455.42
_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
  Ce  Ce0  2  0.48  0.53  0.74  1.0
  Nd  Nd1  2  0.49  0.54  0.75  1.0
  I  I2  2  0.09  0.14  0.19  1.0
  I  I3  2  0.22  0.94  0.89  1.0
  I  I4  2  0.23  0.06  0.43  1.0
  I  I5  2  0.29  0.14  0.66  1.0

Ce Ce Nd Nd I I I I I I I I
NdCeI4 crystallizes in the triclinic P-1 space group. Nd(1) is bonded in a distorted single-bond geometry to one Ce(1), one I(1), and two equivalent I(4) atoms. The Nd(1)-Ce(1) bond length is 0.08 Å. The Nd(1)-I(1) bond length is 3.65 Å. There is one shorter (3.82 Å) and one longer (4.04 Å) Nd(1)-I(4) bond length. Ce(1) is bonded in a 2-coordinate geometry to one Nd(1), one I(2), one I(3), and one I(4) atom. The Ce(1)-I(2) bond length is 2.89 Å. The Ce(1)-I(3) bond length is 3.45 Å. The Ce(1)-I(4) bond length is 4.06 Å. There are four inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Nd(1), one I(3), and two equivalent I(4) atoms. The I(1)-I(3) bond length is 2.39 Å. There is one shorter (2.17 Å) and one longer (3.21 Å) I(1)-I(4) bond length. In the second I site, I(2) is bonded in a distorted L-shaped geometry to one Ce(1), one I(3), and one I(4) atom. The I(2)-I(3) bond length is 1.79 Å. The I(2)-I(4) bond length is 3.21 Å. In the third I site, I(3) is bonded in a 3-coordinate geometry to one Ce(1), one I(1), and one I(2) atom. In the fourth I site, I(4) is bonded in a 6-coordinate geometry to two equivalent Nd(1), one Ce(1), one I(2), and two equivalent I(1) atoms.