Space group mismatch between MP and robocrystallographer

For mp-542189, Fe(MoS2)2, the MP space group is C2/c while Robocrystallographer says that it’s P1. Do the two methods use a different precision for determining symmetry?

Hi @Steven_Hartman,

Yes, Robocrystallographer sometimes uses looser symmetry tolerances so that it can match to a structure prototype, Alex Ganose can give more information on this. In this particular instance it seems like MP actually has the looser tolerance however.

If you’d like to verify this, one good way is to load the structure using Crystal Toolkit and use the “Symmetry” tab. Using this, I see if I decrease the symmetry-finding tolerance from 0.01 to 0.001 we get the P1 symmetry.