how to make a xyz file like yours? I made a xyz like yours in material studio, but it doesn't work.

[Eipgen]

No description provided.

[sctiwari]

If you are using material studio, export it as xyz file. Write lattice parameter on second line add comment on the first line. Now you can use utility function to create normalized coordinate.

use following command in init directory.
geninit -n -i $xyzfilename