On Saturday, 04 October 2014 10:26:51 AM Kay Diederichs wrote:
> I do agree that in your use case it may be helpful to order a long as the symmetry is unknown. I also do understand that the H-M
> symbols allow to describe the different settings, but this is a level of
> complication that is not nec
Dear Ian, Kay et al.,
The omnipotent CheckCIF program that is used to check all small molecule
structures submitted to /Acta Cryst./ and many other journals requires
(a) the H-M space group name, (b) the Hall symbol and (c) the list of
equivalent positions, and checks that *all three* are cons
Hi Ian,
I'm afraid that I will maintain my opinions that
- crystallography is elegant and unambiguous and should be kept like
that. The ITC even in the latest 2006 incarnation links space group
number 17 to "P 2 2 21" and 18 to "P21 21 2" (see e.g.
http://it.iucr.org/Ab/ch7o1v0001/sgtable7o1o018/
