PERIODIC_GRAPH ID sqc5591 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 3 7 1 0 0 3 8 0 0 0 4 6 0 1 0 4 9 0 0 0 5 8 0 1 0 5 9 1 0 0 6 10 0 0 0 6 11 0 0 0 7 11 0 0 1 7 12 0 0 0 8 12 1 0 -1 8 13 0 0 0 9 10 0 1 1 9 13 -1 1 1 10 14 0 0 0 11 14 0 1 0 12 14 -1 1 1 13 14 0 0 0 END CRYSTAL ID sqc5591_maximal GROUP Pm-3n CELL 2.82843 2.82843 2.82843 90.0 90.0 90.0 ATOM 1 3 0.25 0.25 0.25 2 4 0.0 0.5 0.25 EDGE 0.0 0.5 0.25 0.25 0.25 0.25 END CRYSTAL ID sqc5591_relaxed GROUP Pm-3n CELL 2.82843 2.82843 2.82843 90.0 90.0 90.0 ATOM 1 3 0.25 0.25 0.25 2 4 0.0 0.5 0.25 EDGE 0.0 0.5 0.25 0.25 0.25 0.25 END