I think the idea is that with perfect knowledge of the current state of the universe, you could deduce that yes, that water was once a snowflake of some known configuration.
If the universe is externally a pure value, it doesn't matter to us on the inside. The universe is impure from our point of view.
Also, a pure data structure doesn't just imply that you have a puddle of water that you can put back together into a snowflake; it practically (that is, in practice, not in the colloquial sense of the term) implies that you have both at the same time. When I'm working with pure data structures I don't have to laboriously translate back and forth, I have them both in hand. This is partially because pure data structures simply have no concept of time at all in them. And you can't save this argument by claiming you can transform them back and forth at will, because as I mentioned, no, you can not. Common sense can be clad with solid mathematical arguments here; you can not, in our real universe, ever do that, so even the superficially appealing theoretical answer must give way to a more sophisticated and correct theoretical analysis in which in fact you can't reverse arbitrary transforms in practice. (You can do it at a small scale for small numbers of qubits. You can do it for a constrained number of qubits specially set up and isolated for just such an occasion, aka "quantum computer".... and note how hard even that is, we've still not managed to isolate very many qubits at a time that way! But you can not do it in general.)
Whether an entity external to our universe could do it is something you'd have to take up with them.