PERIODIC_GRAPH ID sqc927 EDGES 1 2 0 0 0 1 2 1 0 0 1 3 0 0 0 1 3 1 0 0 1 4 0 0 0 1 4 0 1 0 1 5 0 0 0 1 5 1 0 0 2 3 0 0 0 2 5 0 0 1 3 5 0 0 0 4 4 0 0 -1 END CRYSTAL ID sqc927_maximal GROUP Pmmm CELL 1.70566 3.05111 1.76081 90.0 90.0 90.0 ATOM 1 4 0.0 0.0 0.0 2 4 0.2 0.0 0.0 3 4 0.0 0.5 0.5 4 8 0.0 0.0 0.5 EDGE 0.0 0.5 0.5 1.0 0.5 0.5 0.0 0.0 0.5 0.0 0.5 0.5 0.2 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 0.8 0.0 0.0 END CRYSTAL ID sqc927_relaxed GROUP Pmmm CELL 0.47039 2.08551 1.4343 90.0 90.0 90.0 ATOM 1 4 0.0 0.0 0.0 2 4 0.00438 0.0 0.0 3 4 0.0 0.5 0.5 4 8 0.0 0.0 0.5 EDGE 0.0 0.5 0.5 1.0 0.5 0.5 0.0 0.0 0.5 0.0 0.5 0.5 0.00438 0.0 0.0 2.0 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.0 1.99562 0.0 0.0 0.00438 0.0 0.0 2.99562 0.0 0.0 END