PERIODIC_GRAPH ID sqc1874 EDGES 1 2 0 0 0 1 2 0 1 0 1 2 1 0 0 1 2 1 1 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 1 6 0 0 0 3 4 1 0 1 3 5 0 0 1 3 7 0 0 0 4 6 -1 -1 -1 4 7 -1 0 -1 5 6 0 -1 -1 5 7 0 0 -1 6 7 0 1 0 END CRYSTAL ID sqc1874_maximal GROUP I-4m2 CELL 2.21873 2.21873 5.70003 90.0 90.0 90.0 ATOM 1 4 0.125 0.0 0.04167 2 8 0.0 0.5 0.75 3 4 0.0 0.0 0.0 4 4 1.0 0.5 0.25 EDGE 0.0 0.5 0.75 0.5 0.0 0.75 0.125 0.0 0.04167 0.0 0.125 -0.04167 0.125 0.0 0.04167 0.5 -0.0 0.25 0.0 0.0 0.0 0.0 0.125 -0.04167 END CRYSTAL ID sqc1874_relaxed GROUP I-4m2 CELL 1.25276 1.25276 3.92108 90.0 90.0 90.0 ATOM 1 4 0.0 0.31006 0.00472 2 8 0.0 0.5 0.75 3 4 0.0 0.0 0.0 4 4 1.0 0.5 0.25 EDGE 0.0 0.5 0.75 0.5 0.0 0.75 0.0 0.31006 0.00472 0.68994 1.0 -0.00472 0.0 0.31006 0.00472 0.0 0.5 -0.25 0.0 0.0 0.0 0.0 0.68994 0.00472 END