[Wien] 'x symmetry' issue

[Stefaan Cottenier]

Hello Lyudmila,

>In addition to the discussion:
>I see also that some atoms have combination 66666 and 33334
>ATOM  14: X=0.19047619 Y=0.66666666 Z=0.10000000
 >      14: X=0.33333334 Y=0.52380953 Z=0.10000000
>Can this make a symmetry problem? maybe later

To stay on the safe side, when I cleaned the file I immediately made the ...667 consistent with ...333. Hence, I did not see whether or not the ...334 itself caused problems.

(btw, happy to see many familiar names from long ago on the mailing list - in a time when LLMs have taken over the job of answering most questions 🙂)

Stefaan

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