Andrius Merkys

Reading @JPBergsma and @BobHanson responses I am now leaning towards separate property. It could actually provide more information about the origin of a structure. In the COD, we have a...

> This sounds great to me. But can you have theoretical PD? Re there two concepts here? > > data[i].nature: {"experimental"|"theoretical"} data[i].method: {"single crystal diffraction"|"powder diffraction"} Right. Then these should...

How should we name such a property? Some suggestions: * `nature` * `origin` * `determination_method`. Personally, `nature` does not sound immediately clear to me, `origin` might also be quite ambiguous.

@JPBergsma: `experimental_or_theoretical` will need renaming should more enumerator values be introduced (i.e., `mixed` or something else). @BobHanson: `"experimental_method": "experimental"` sounds slightly wonky to me.

Indeed, there is a whole spectrum of methods ranging from purely experimental (can we actually get coordinates without any theoretical assumptions?) to purely theoretical. We probably would need a separate...

@BobHanson Is there a link for the said ICSD conception?

Having read the discussion, I tend to agree with those of you favoring single boolean flag. The question now is where to draw the line. However, neither [ICSD paper](https://journals.iucr.org/j/issues/2019/05/00/in5024/index.html) nor...

> Based on this, I would say that according to them anything that is not purely experimental is classified as theoretical. I think there might be difficulties in drawing the...

> I don't think anyone proposed to make them _mandatory_ for theoretical entries? No. I mistakenly assumed this was the suggested solution for telling experimental structures from theoretical. > Just...

I am fine with including support for H-M symbols and symmetry operators, and I volunteer to prepare PR(s) whenever the details about them are sorted out. Citing [coreCIF](https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_name_H-M_alt.html): > The...