PERIODIC_GRAPH ID sqc959 EDGES 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 4 1 0 0 1 5 0 0 0 1 6 0 0 0 2 4 0 0 1 2 6 0 1 0 3 4 0 0 1 3 5 1 1 0 4 5 -1 0 1 4 6 -1 0 1 END CRYSTAL ID sqc959_maximal GROUP Cmma CELL 2.84742 2.3247 2.01267 90.0 90.0 90.0 ATOM 1 3 0.0 0.625 0.25 2 6 0.25 0.25 0.5 EDGE 0.0 0.625 0.25 0.0 0.375 -0.25 0.0 0.625 0.25 0.25 0.75 0.5 0.25 0.25 0.5 0.25 -0.25 0.5 END CRYSTAL ID sqc959_relaxed GROUP Cmma CELL 3.07101 2.00006 2.05062 90.0 90.0 90.0 ATOM 1 3 0.0 0.60923 0.21932 2 6 0.25 0.25 0.5 EDGE 0.0 0.60923 0.21932 0.0 0.39077 -0.21932 0.0 0.60923 0.21932 0.25 0.75 0.5 0.25 0.25 0.5 0.25 -0.25 0.5 END