[Cod-bugs] possible incorrect CIF file

[Tischler, Jon]

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


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