In Monte Carlo and molecular dynamics investigations of the structures of, and transformations between, phases of clusters of polyatomic molecules, the diagnostic functions conventionally applied to atomic clusters have proven to be helpful. These functions include the pair-correlation function g(r), angular distribution function P(theta), and Lindemann index delta(T). The systems of hexafluorides we have been examining exhibit a much richer diversity of phases than do atomic clusters, however, and molecular orientations play crucial roles. It has been fruitful to introduce orientational variants of the above translational functions, which we designate g theta(r), Q(theta), and delta theta(T). It has been found that, for rapid, subjective assessments of the orientational characteristics of molecules in the various phases, the conventional, two-dimensional Pawley-Fuchs projection is, particularly convenient. In analyses of the degree of completion of a phase change in a given cluster, however, several of the other diagnostic functions have proven to be more amenable to quantification. Illustrations of the various proposed functions are presented as applied to seven crystalline phases of small clusters of TeF6.