PERIODIC_GRAPH ID sqc1598 EDGES 1 1 -1 -1 -1 1 1 -1 0 0 1 1 0 -1 0 1 1 0 0 -1 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 2 3 1 0 1 2 4 1 1 0 2 5 1 0 0 2 5 1 1 1 3 4 0 0 -1 3 4 0 1 0 3 5 1 1 0 4 5 1 0 1 END CRYSTAL ID sqc1598_maximal GROUP I4/mmm CELL 1.85909 1.85909 1.72118 90.0 90.0 90.0 ATOM 1 5 0.21429 0.21429 0.0 2 12 0.5 0.5 0.0 EDGE 0.21429 0.21429 0.0 0.21429 -0.21429 0.0 0.21429 0.21429 0.0 0.28571 0.28571 0.5 0.21429 0.21429 0.0 0.5 0.5 0.0 0.5 0.5 0.0 1.0 0.0 0.5 END CRYSTAL ID sqc1598_relaxed GROUP I4/mmm CELL 1.73286 1.73286 1.80713 90.0 90.0 90.0 ATOM 1 5 0.30488 0.30488 0.0 2 12 0.5 0.5 0.0 EDGE 0.30488 0.30488 0.0 0.30488 -0.30488 0.0 0.30488 0.30488 0.0 0.19512 0.19512 0.5 0.30488 0.30488 0.0 0.5 0.5 0.0 0.5 0.5 0.0 1.0 0.0 0.5 END