PERIODIC_GRAPH ID sqc3573 EDGES 1 2 0 0 0 1 2 1 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 1 6 0 0 0 2 3 0 1 0 2 4 0 0 1 2 5 0 1 0 2 6 0 0 1 3 7 0 0 0 3 8 0 0 0 4 7 1 1 -1 4 8 0 1 -1 5 7 0 0 -1 5 8 -1 0 -1 6 7 0 0 -1 6 8 0 0 -1 7 8 -1 -1 0 7 8 -1 0 -1 END CRYSTAL ID sqc3573_maximal GROUP I4122 CELL 2.35687 2.35687 3.04183 90.0 90.0 90.0 ATOM 1 6 0.0 0.0 0.25 2 4 0.125 0.875 0.0 EDGE 0.0 0.0 0.25 0.125 -0.125 0.0 0.0 0.0 0.25 0.125 -0.375 0.25 0.0 0.0 0.25 0.5 0.0 0.5 END CRYSTAL ID sqc3573_relaxed GROUP I4122 CELL 2.09428 2.09428 2.41983 90.0 90.0 90.0 ATOM 1 6 0.0 0.0 0.40315 2 4 0.08117 0.91883 0.0 EDGE 0.0 0.0 0.40315 0.08117 -0.08117 0.0 0.0 0.0 0.40315 0.08117 -0.41883 0.25 0.0 0.0 0.40315 0.5 0.0 0.34685 END