On 03/14/2017 06:15 AM, Abhinav Prabhakar wrote:
Attached is the CIF file in question. The crystal is Tobermorite 14A, taken from COD website.
Abhinav, I don't understand the contents of the CIF file in the context of the copy of the International Tables that I have in front of me. The list of equivalent positions given in the CIF file just doesn't seem to be right for space group 9. The CIF file is clearly using the C axis as the unique axis since the z coordinate is the negated coordinate. But the list of positions does not correspond to any of the three cell choices. While this could be a problem in Artemis, I am inclined to think that the authors of the paper cited in the CIF file made some kind of non-standard choice for the setting of their crystal. As I said before, Artemis does what the International Tables tell it to do. If the author of a crystallography paper makes some non-standard choice, Artemis won't know how to deal with it. B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 743, Room 114 Upton NY, 11973 Homepage: http://bruceravel.github.io/home/ Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/