[Ifeffit] Larch and calculation of theoretical EXAFS via cif -files part 2

[Mangold, Stefan (IPS)]

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
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