# Import the KohnSham module from ATK
from ATK.KohnSham import *

# Set up elements and positions
elm = [ Oxygen, Hydrogen, Hydrogen ]
pos = [ ( 0.000, 0.000, 0.0)*Angstrom,
        ( 0.757, 0.586, 0.0)*Angstrom,
        (-0.757, 0.586, 0.0)*Angstrom ]

# Add them to a configuration
h2o = MoleculeConfiguration(elm,pos)

# Print the elements in the molecule
for e in h2o.elements():
    print e.symbol()