Hi, experts

I want to predict an XRD pattern of a certain compound.

I had optimize the crystal structure with ADF program.

But the exported data in "cif" format is just xyz coordinates + translation vector like below:

S 6.13917689 6.42575904 6.41832954

S 11.13217848 14.47781303 8.17296289

S 12.03793824 9.67834894 3.31531930

S 7.04493664 1.62629495 1.56068595

VEC1 19.98863463 0.00000000 0.01836165

VEC2 0.00000000 16.10410798 -0.00000000

VEC3 -1.81151951 -0.00000000 9.71528718

How can I convert this expression into a conventional cif file for Mercury or VESTA to predict the powder XRD pattern?

More Peiyu Chen's questions See All
Similar questions and discussions