Dear All, I wonder whether it is a good idea to still accept H32 as a space group in the PDB CRYST1 record, despite it may be used internally by programs.
* The combination of hexagonal cell parameters and R32 clearly indicates a hexagonal (obverse) axis setting in the R centered cell. * The H-M R32 symbol with rhombohedral setting a, alpha, is inconsistent anyhow because the cell is then primitive and not centered. * The ITCA (and most data mining programs?) seem to be unaware of a Bravais symbol H. The practice of using H32 anywhere in published data should be strongly discouraged. Internally please feel free to use whatever works. What is the current opinion on this? Best, BR ----------------------------------------------------------------- Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 [EMAIL PROTECTED] [EMAIL PROTECTED] http://www.ruppweb.org/ ----------------------------------------------------------------- The hard part about playing chicken is to know when to flinch -----------------------------------------------------------------
