On 08/08/2014 03:33 PM, Marinkovic, Nebojsa wrote:

Bruce, I found the PtO strucutre (WJ Moore, JACS 63 (1941) 1392) reported as P 4/m m c , but Atoms says "invalid space group". Any clues? Thanks, Ned

Hi Ned, I am CCing my answer to the Ifeffit Mailing List since I think this question of general interest. The author is using archaic notation, which is a common problem with crystallography references from the early decades of the 20th century. "P 4/m m c" does not exist in the modern International Tables of Crystallography. See http://en.wikipedia.org/wiki/List_of_space_groups Happily the author also gives the Schoenflies notation. "D^9_4h" is "P 42/m m c" in modern notation. The majority of the symbols Artemis recognizes are given in the Artemis Users' Guide: http://bruceravel.github.io/demeter/artug/atoms/space.html although perhaps not in the most useful manner. The wikipedia page is also useful for resolving a Schoenflies symbol to the corresponding Hermann-Maguin symbol. You can also simply use the Schoenflies symbol in Artemis. The string "D^9_4h" should be recognized by Atoms as the same as "P 42/m m c". B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage: http://bruceravel.github.io/home/ Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/