In these structures, both the X@{Ag12S20} part and surrounding Ag42(S t Bu)20(SO3 t Bu)m shell exhibit the same Th symmetry. However, as mentioned earlier, I@Ag54 has one fewer SO3 t Bu ligand than S@Ag54. The SC-XRD results suggest that a SO3 t Bu ligand is missing from a random site, rather than a specific site, in I@Ag54. Therefore, in I@Ag54, the 12 coordination sites are randomly occupied by 11 SO3 t Bu ligands, leading to the formation of multiple structural isomers and accordingly, disorder in the geometric structure of I@Ag54.