PERIODIC_GRAPH ID sqc1743 EDGES 1 1 -1 0 0 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 2 2 -1 0 0 2 5 0 0 0 2 6 0 0 0 3 3 -1 0 0 3 6 0 0 0 3 7 0 0 0 4 5 0 0 1 4 7 0 1 0 5 8 0 0 0 6 6 -1 0 0 6 8 0 -1 0 7 8 0 -1 1 END CRYSTAL ID sqc1743_maximal GROUP P4/mmm CELL 3.31363 3.31363 1.17164 90.0 90.0 90.0 ATOM 1 5 0.375 0.375 0.0 2 3 0.125 0.125 0.0 EDGE 0.375 0.375 0.0 0.375 0.375 1.0 0.125 0.125 0.0 0.125 -0.125 0.0 0.375 0.375 0.0 0.375 0.625 0.0 0.125 0.125 0.0 0.375 0.375 0.0 END CRYSTAL ID sqc1743_relaxed GROUP P4/mmm CELL 3.41419 3.41419 1.00002 90.0 90.0 90.0 ATOM 1 5 0.35355 0.35355 0.0 2 3 0.14645 0.14645 0.0 EDGE 0.35355 0.35355 0.0 0.35355 0.35355 1.0 0.14645 0.14645 0.0 0.14645 -0.14645 0.0 0.35355 0.35355 0.0 0.35355 0.64645 0.0 0.14645 0.14645 0.0 0.35355 0.35355 0.0 END