Hi Stefan, Hmm, it looks like the pymatgen CIF parser is having a hard time with that file. I'll investigate... On Mon, Aug 14, 2023 at 10:12 AM Mangold, Stefan (IPS) < stefan.mangold@kit.edu> wrote:

Dear all,

i have another set of cif files, which also don't work on larch. They work with Artemis, except that they hit the 500 atoms limit per cluster. This won't be a problem in larch, because of the option to exclude the H-atoms.

One problem seems to occur on the line

_chemical_formula_moiety ; 2(C18 H36 K1 N2 O6 1+),Bi2 2- ;

which I rewrote to

_chemical_formula_moiety '2(C18 H36 K1 N2 O6 1+),Bi2 2-'

but still I got the message

Error reading CIF File: /Users/stefanmangold/Documents/eigene_Daten/Messdaten/PrepMessungen/XPS-Proben/Bi2-crypt-222_e.cif Traceback (most recent calls last): File "/Users/stefanmangold/xraylarch/lib/python3.10/site-packages/larch/wxlib/cif_browser.py", line 618, in onImportCIF cif_data = parse_cif_file(path) File "/Users/stefanmangold/xraylarch/lib/python3.10/site-packages/larch/xrd/amcsd.py", line 142, in parse_cif_file raise ValueError(f'Cannot read symmetries from file {filename:s}') ValueError: Cannot read symmetries from file /Users/stefanmangold/Documents/eigene_Daten/Messdaten/PrepMessungen/XPS-Proben/Bi2-crypt-222_e.cif

Anybody an idea, I attached the unchanged file (Bi2-crypt-222.cif) and the edited file (Bi2-crypt-222_e.cif). Any idea what’s wrong?

best regards

Stefan _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

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