The resulting unit cell parameters were compared to the literature-reported unit cells in Cambridge Structure Database (CSD) to assign the composition compound and crystal phase to the data. For the assignments of the proper crystal structure to an indexed data set, a maximum 1Å length tolerance and 10° angle tolerance were used (see Figures and; Table , Supplementary Information). These limits ensured that crystals were appropriately identified by the unit cells within reasonable error. The pattern of the unit cell parameters was unique for every crystal form and with no overlap between any two unit cells and could therefore be used to unambiguously assign the proper crystal structure to any indexed data set.