From tischler at anl.gov  Fri Feb  7 01:23:36 2020
From: tischler at anl.gov (Tischler, Jon)
Date: Thu, 6 Feb 2020 23:23:36 +0000
Subject: [Cod-bugs] possible incorrect CIF file
Message-ID: <DD978260-57A7-4A58-BF4A-E995A0720A4B@anl.gov>

In the CIF file for 1006141,   LaMnO3

The H-M symbol is "P b n m"   (setting 62:cab)

The sole Mn atom is shown as:
	Mn1   Mn3+   4   a   0.5  0  0

Note that    Wyckoff = a		x,y,z = 1/2, 0, 0

using the Bilbao crystallographic server, 

for Pbnm,  (1/2, 0, 0) is Wyckoff = b

for Pnma (default for 62)   (1/2, 0, 0) -->  Wyckoff = b  (for both Bilbao and International Tables)

I have no idea how the Wyckoff = a got into the CIF file.


Jon Tischler
Argonne National Laboratory
tischler at anl.gov


-- 
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.