5 Lattice=" 25.0 0.0 0.0 0.0 25.0 0.0 0.0 0.0 25.0 " 1 1.839954 1.796871 1.93364 1 2.210383 3.445619 3.048606 1 3.819674 1.353604 3.225037 1 4.546382 3.666644 2.852587 1 3.625014 3.17012 0.7912526