Well, I think it is an interesting request. Help me define what the idea is
a bit more, and I can see what I can do. Given a few choice examples, how
would you define your request exactly?
For example, we have quartz (SiO2):
http://chemapps.stolaf.edu/jmol/simple2.htm?load%20jsmol/data/quartz.cif%20{1%201%201}
In this unit cell we have
Si 1 + 4(1/2) = 3 atoms
O 6 atoms
But which three atoms would you choose to represent the model for "SiO2"?
Is it always possible to identify such a subset? Some cases probably
involve multiple options, and they are not equivalent. For example, in this
case, there is not a perfect tetrahedron around that Si atom. So picking
different O atoms would give different structures for the formula unit.
Which one would be the correct one to load? Sounds very challenging to me.
Bob
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