PERIODIC_GRAPH ID sqc5727 EDGES 1 2 0 0 0 1 2 0 0 1 1 2 0 1 1 1 2 2 1 0 2 3 0 0 0 2 4 0 0 0 2 5 0 0 0 2 6 0 0 0 3 7 0 0 0 3 8 0 0 0 3 9 0 0 0 4 10 0 0 0 4 11 0 0 0 4 12 0 0 0 5 10 1 0 0 5 11 1 0 0 5 12 1 0 0 6 7 -1 0 1 6 8 -1 0 1 6 9 -1 0 1 7 8 0 0 0 7 9 -1 -1 0 8 9 0 0 0 10 11 0 0 0 10 12 -1 -1 0 11 12 0 0 0 END CRYSTAL ID sqc5727_maximal GROUP P-42m CELL 3.08284 3.08284 2.43707 90.0 90.0 90.0 ATOM 1 4 0.0 0.5 0.2 2 4 0.0 0.375 0.0 3 4 0.0 0.5 0.0 4 8 0.0 0.0 0.0 5 4 0.5 0.5 0.5 EDGE 0.0 0.5 0.2 0.0 0.5 0.8 0.0 0.375 0.0 0.0 0.5 0.2 0.0 0.5 0.0 0.0 0.5 0.2 0.0 0.375 0.0 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.375 0.0 0.0 0.0 0.0 0.5 0.5 0.5 END CRYSTAL ID sqc5727_relaxed GROUP P-42m CELL 1.22008 1.22008 1.49385 90.0 90.0 90.0 ATOM 1 4 0.5 0.0 0.32056 2 4 0.03347 0.0 0.0 3 4 0.0 0.5 0.0 4 8 0.0 0.0 0.0 5 4 0.5 0.5 0.5 EDGE 0.5 0.0 0.32056 0.5 0.0 0.67944 0.03347 0.0 0.0 0.5 0.0 0.67944 0.0 0.5 0.0 -0.0 0.5 0.67944 0.03347 0.0 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.0 0.96653 0.0 0.0 0.0 0.0 0.5 0.5 0.5 END