PERIODIC_GRAPH ID sqc422 EDGES 1 1 -1 0 0 1 2 0 0 0 1 2 0 1 0 1 3 0 0 0 1 3 0 1 0 2 4 -1 0 0 2 4 0 0 0 3 4 -1 0 1 3 4 0 0 1 4 4 0 -1 0 END CRYSTAL ID sqc422_maximal GROUP P42/mmc CELL 1.30602 1.30602 2.61204 90.0 90.0 90.0 ATOM 1 4 0.0 0.0 0.25 2 6 0.5 0.0 0.0 EDGE 0.5 0.0 0.0 0.5 1.0 0.0 0.0 0.0 0.25 0.5 0.0 0.0 END CRYSTAL ID sqc422_relaxed GROUP P42/mmc CELL 1.00022 1.00022 3.4636 90.0 90.0 90.0 ATOM 1 4 0.0 0.0 0.25 2 6 0.5 0.0 0.0 EDGE 0.5 0.0 0.0 0.5 1.0 0.0 0.0 0.0 0.25 0.5 0.0 0.0 END