PERIODIC_GRAPH ID sqc351 EDGES 1 1 -1 0 0 1 1 0 -1 0 1 1 0 0 -1 1 2 0 -1 0 1 2 0 0 0 1 3 0 -1 0 1 3 0 0 0 2 2 0 -1 0 2 3 1 0 -1 3 3 0 -1 0 END CRYSTAL ID sqc351_maximal GROUP Cmmm CELL 1.94263 2.74784 0.97183 90.0 90.0 90.0 ATOM 1 10 0.0 0.0 0.0 2 5 0.25 0.0 0.5 EDGE 0.25 0.0 0.5 0.25 0.0 -0.5 0.0 0.0 0.0 0.25 0.0 0.5 0.25 0.0 0.5 0.75 0.0 0.5 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.5 0.5 0.0 END CRYSTAL ID sqc351_relaxed GROUP Cmmm CELL 2.27095 0.58849 1.07148 90.0 90.0 90.0 ATOM 1 10 0.0 0.0 0.0 2 5 0.32384 0.0 0.5 EDGE 0.32384 0.0 0.5 0.32384 0.0 -0.5 0.0 0.0 0.0 0.32384 0.0 0.5 0.32384 0.0 0.5 0.67616 0.0 0.5 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.5 0.5 0.0 END