PERIODIC_GRAPH ID sqc6939 EDGES 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 2 6 0 0 0 2 7 0 0 0 2 8 0 0 0 3 7 0 0 0 3 9 0 0 0 3 10 0 0 0 4 9 1 0 0 4 11 0 0 0 5 6 0 0 1 5 11 0 1 0 6 12 0 0 0 7 13 0 0 0 7 14 0 0 0 8 12 0 -1 0 8 14 1 0 0 9 15 0 0 0 10 13 0 0 1 10 15 0 1 0 11 12 0 -1 0 11 15 0 0 0 12 16 0 0 0 13 16 0 0 0 14 16 0 -1 0 15 16 0 -1 0 END CRYSTAL ID sqc6939_maximal GROUP P42/mmc CELL 3.50002 3.50002 3.13045 90.0 90.0 90.0 ATOM 1 3 0.2 0.4 0.0 2 4 0.4 0.4 0.25 EDGE 0.4 0.4 0.25 0.4 0.6 0.25 0.2 0.4 0.0 0.4 0.4 0.25 0.2 0.4 0.0 -0.2 0.4 0.0 END CRYSTAL ID sqc6939_relaxed GROUP P42/mmc CELL 3.33811 3.33811 2.97287 90.0 90.0 90.0 ATOM 1 3 0.14979 0.35026 0.0 2 4 0.35022 0.35022 0.25 EDGE 0.35022 0.35022 0.25 0.35022 0.64978 0.25 0.14979 0.35026 0.0 0.35022 0.35022 0.25 0.14979 0.35026 0.0 -0.14979 0.35026 0.0 END