tert-butanol on methyl-Al2O3-Ge55%, VASP
           1
    12.471400    0.000000    0.000000
    -3.048851   19.229704    0.000000
     0.000000    0.000000   26.000000
   Ge   Si   O    Al   C    H 
    54    42    37    24    15    43