4 Lattice=" 25.0 0.0 0.0 0.0 25.0 0.0 0.0 0.0 25.0 " 1 2.107162 1.631031 0.8027579 1 1.830383 2.241578 2.929541 1 3.826317 1.374507 2.505942 1 3.764733 3.251235 1.559611