PERIODIC_GRAPH ID sqc1707 EDGES 1 1 -1 0 0 1 2 0 0 0 1 2 0 1 0 2 3 0 0 0 2 4 0 0 0 3 5 0 0 0 3 6 0 0 0 3 7 0 0 0 4 5 -1 0 0 4 6 -1 0 0 4 7 -1 0 0 5 6 0 0 0 5 8 0 0 0 6 7 0 0 0 7 8 0 0 1 8 8 0 -1 0 END CRYSTAL ID sqc1707_maximal GROUP Pmmm CELL 4.43308 2.21717 2.3159 90.0 90.0 90.0 ATOM 1 4 0.0 0.0 0.125 2 4 0.125 0.0 0.0 3 4 0.5 0.0 0.0 4 4 0.0 0.0 0.0 5 4 0.0 0.0 0.5 6 4 0.0 0.5 0.5 EDGE 0.0 0.0 0.125 0.0 0.0 0.5 0.0 0.0 0.5 0.0 0.5 0.5 0.0 0.5 0.5 0.0 0.5 -0.5 0.5 0.0 0.0 0.5 1.0 0.0 0.125 0.0 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.125 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.125 0.0 0.0 0.125 0.125 0.0 0.0 END CRYSTAL ID sqc1707_relaxed GROUP Pmmm CELL 4.02681 1.27352 0.96381 90.0 90.0 90.0 ATOM 1 4 0.0 0.0 0.26381 2 4 0.22948 0.0 0.0 3 4 0.5 0.0 0.0 4 4 0.0 0.0 0.0 5 4 0.0 0.0 0.5 6 4 0.0 0.5 0.5 EDGE 0.0 0.0 0.26381 0.0 0.0 1.5 0.0 0.0 0.5 0.0 0.5 0.5 0.0 0.5 0.5 0.0 0.5 -0.5 0.5 0.0 0.0 0.5 1.0 0.0 0.22948 0.0 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.22948 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.73619 0.22948 0.0 0.0 0.0 0.0 0.73619 END