data_Ce3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45
_cell_length_b   10.12
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Ir
_chemical_formula_sum   'Ce12 Ir4'
_cell_volume   499.62
_cell_formula_units_Z   4
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  0.46  0.59  0.97  1.0
  Ce  Ce1  1  0.3  0.67  0.14  1.0
  Ce  Ce2  1  0.3  0.39  0.14  1.0
  Ce  Ce3  1  0.03  0.67  0.18  1.0
  Ce  Ce4  1  0.03  0.39  0.18  1.0
  Ce  Ce5  1  0.19  0.59  0.35  1.0
  Ce  Ce6  1  0.26  0.53  0.28  1.0
  Ce  Ce7  1  0.42  0.73  0.45  1.0
  Ce  Ce8  1  0.42  0.45  0.45  1.0
  Ce  Ce9  1  0.14  0.73  0.49  1.0
  Ce  Ce10  1  0.14  0.45  0.49  1.0
  Ce  Ce11  1  0.99  0.53  0.66  1.0
  Ir  Ir12  1  0.56  0.53  0.43  1.0
  Ir  Ir13  1  0.84  0.53  0.89  1.0
  Ir  Ir14  1  0.61  0.59  0.74  1.0
  Ir  Ir15  1  0.89  0.59  0.2  1.0

data_Ce3Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.63
_cell_length_b   7.45
_cell_length_c   10.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ce3Ir
_chemical_formula_sum   'Ce12 Ir4'
_cell_volume   499.62
_cell_formula_units_Z   4
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  0.03  0.96  0.53  1.0
  Ce  Ce1  2  0.14  0.2  0.39  1.0
  Ce  Ce2  2  0.14  0.2  0.67  1.0
  Ce  Ce3  2  0.18  0.92  0.39  1.0
  Ce  Ce4  2  0.18  0.92  0.67  1.0
  Ce  Ce5  2  0.35  0.76  0.47  1.0
  Ir  Ir6  2  0.11  0.34  0.47  1.0
  Ir  Ir7  2  0.43  0.39  0.53  1.0

Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ir Ir Ir Ir
Ce3Ir crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Ce2Ir clusters and one Ce4Ir cluster. In each Ce2Ir cluster, there are two inequivalent Ce sites. In the first Ce site, Ce(4) is bonded in a distorted single-bond geometry to one Ir(1) atom. The Ce(4)-Ir(1) bond length is 1.34 Å. In the second Ce site, Ce(5) is bonded in a distorted single-bond geometry to one Ir(1) atom. The Ce(5)-Ir(1) bond length is 2.29 Å. Ir(1) is bonded in a 2-coordinate geometry to one Ce(4) and one Ce(5) atom. In the Ce4Ir cluster, there are four inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a distorted single-bond geometry to one Ce(2) and one Ir(2) atom. The Ce(1)-Ce(2) bond length is 1.84 Å. The Ce(1)-Ir(2) bond length is 1.86 Å. In the second Ce site, Ce(2) is bonded in a 3-coordinate geometry to one Ce(1) and two equivalent Ce(6) atoms. There is one shorter (1.74 Å) and one longer (1.85 Å) Ce(2)-Ce(6) bond length. In the third Ce site, Ce(3) is bonded in a distorted single-bond geometry to one Ce(6) atom. The Ce(3)-Ce(6) bond length is 1.74 Å. In the fourth Ce site, Ce(6) is bonded in a distorted single-bond geometry to one Ce(3), one Ce(6), and two equivalent Ce(2) atoms. The Ce(6)-Ce(6) bond length is 0.95 Å. Ir(2) is bonded in a distorted single-bond geometry to one Ce(1) atom.