PERIODIC_GRAPH ID sqc136 EDGES 1 1 -1 0 0 1 2 0 0 0 1 2 0 1 0 1 3 0 0 0 2 2 0 -1 0 2 3 0 0 1 2 3 0 1 1 3 3 -1 0 0 END CRYSTAL ID sqc136_maximal GROUP Pmmm CELL 1.17179 1.17153 2.34287 90.0 90.0 90.0 ATOM 1 5 0.5 0.0 0.25 2 6 0.5 0.5 0.0 EDGE 0.5 0.0 0.25 0.5 0.0 0.75 0.5 0.0 0.25 0.5 0.5 0.0 0.5 0.0 0.25 1.5 0.0 0.25 0.5 0.5 0.0 0.5 -0.5 0.0 END CRYSTAL ID sqc136_relaxed GROUP Pmmm CELL 1.00004 1.00013 2.73187 90.0 90.0 90.0 ATOM 1 5 0.5 0.0 0.31697 2 6 0.5 0.5 0.0 EDGE 0.5 0.0 0.31697 0.5 0.0 0.68303 0.5 0.0 0.31697 0.5 0.5 0.0 0.5 0.0 0.31697 1.5 0.0 0.31697 0.5 0.5 0.0 0.5 -0.5 0.0 END