[cctbxbb] Find special positions for a spacegroup in sgtbx

Gildea, Richard (DLSLtd,RAL,LSCI) richard.gildea at diamond.ac.uk
Mon Mar 23 02:54:19 PDT 2020

Hi Steve,

It looks like there is a "wyckoff_table" method of the sgtbx.space_group_info object:

>>> sgi = sgtbx.space_group_info("P m m m")
>>> w = sgi.wyckoff_table()
>>> w.size()

Here is an example of it being used for a Wyckoff position server:





Dr Richard Gildea
Data Analysis Scientist
Tel: +441235 77 8078

Diamond Light Source Ltd.
Diamond House
Harwell Science & Innovation Campus
OX11 0DE
From: cctbxbb-bounces at phenix-online.org <cctbxbb-bounces at phenix-online.org> on behalf of Collins, Steve (DLSLtd,RAL,SCI) <steve.collins at diamond.ac.uk>
Sent: 22 March 2020 12:00
To: cctbxbb at phenix-online.org <cctbxbb at phenix-online.org>
Subject: [cctbxbb] Find special positions for a spacegroup in sgtbx

I'm trying to find something I can run from Python to get all the special (high-symmetry) positions and usual (e.g. Wyckoff) labels for a particular space group. I can't find this in the sgtbx documentation. Does anyone know if it can be done? Or maybe a different package?
Thanks - and stay safe!
Steve Collins


This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail.
Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd.
Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message.
Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/cctbxbb/attachments/20200323/846e9423/attachment.htm>

More information about the cctbxbb mailing list