[Cod-bugs] possible incorrect CIF file

[Andrius Merkys]

Dear Jon Tischler,

Sorry for the delay. As per the original paper [1], COD entry 1006141
should have H-M symbol of 'P b m n' (see Table I). However, CIF file
gives H-M symbol of 'P b n m'. Could you please check the Wyckoff letter
for the site with 'P b m n' symbol?

Best regards,
Andrius

[1] https://journals.aps.org/prb/pdf/10.1103/PhysRevB.57.R3189

On 2020-02-07 01:23, Tischler, Jon wrote:
> 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
>
>
-- 
Andrius Merkys
Vilnius University Institute of Biotechnology, Saulėtekio al. 7, room V325
LT-10257 Vilnius, Lithuania


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