PERIODIC_GRAPH ID sqc3664 EDGES 1 2 0 0 0 1 2 1 0 0 1 3 0 0 0 1 4 0 0 0 2 5 0 0 0 2 5 0 0 1 2 6 0 0 0 2 6 0 1 0 3 6 0 1 0 3 6 1 1 0 3 7 0 0 0 4 5 0 0 1 4 5 1 0 1 4 7 0 0 0 5 8 0 0 0 5 8 0 1 0 6 8 0 0 0 6 8 0 0 1 7 8 0 1 1 7 8 1 1 1 END CRYSTAL ID sqc3664_maximal GROUP P4/mmm CELL 2.46944 2.46944 1.91316 90.0 90.0 90.0 ATOM 1 4 0.4 0.4 0.0 2 6 0.3 0.3 0.5 EDGE 0.3 0.3 0.5 0.3 -0.3 0.5 0.3 0.3 0.5 0.3 0.7 0.5 0.4 0.4 0.0 0.3 0.3 0.5 0.4 0.4 0.0 0.4 0.6 0.0 END CRYSTAL ID sqc3664_relaxed GROUP P4/mmm CELL 2.00012 2.00012 1.99996 90.0 90.0 90.0 ATOM 1 4 0.25004 0.25004 0.0 2 6 0.25 0.25 0.5 EDGE 0.25 0.25 0.5 0.25 -0.25 0.5 0.25 0.25 0.5 0.25 0.75 0.5 0.25004 0.25004 0.0 0.25 0.25 0.5 0.25004 0.25004 0.0 0.25004 0.74996 0.0 END