4 Lattice=" 25.0 0.0 0.0 0.0 25.0 0.0 0.0 0.0 25.0 " 1 0.3317139 0.3476735 1.490972 1 0.03112528 2.745436 2.891827 1 2.221584 0.05391752 2.556746 1 2.448035 2.913747 1.033346