PERIODIC_GRAPH ID sqc778 EDGES 1 1 -1 0 0 1 2 0 0 0 1 2 0 0 1 1 3 0 0 0 1 3 0 1 0 2 2 -1 -1 -1 2 4 -1 0 0 2 4 0 0 0 3 3 0 0 -1 3 4 -1 -1 0 3 4 0 0 1 4 4 0 -1 0 END CRYSTAL ID sqc778_maximal GROUP I41/a CELL 1.73205 1.73205 1.73205 90.0 90.0 90.0 ATOM 1 6 0.0 0.0 0.0 EDGE 0.0 0.0 0.0 0.5 0.5 -0.5 0.0 0.0 0.0 0.25 0.25 0.25 END CRYSTAL ID sqc778_relaxed GROUP I41/a CELL 1.73205 1.73205 1.73205 90.0 90.0 90.0 ATOM 1 6 0.0 0.0 0.0 EDGE 0.0 0.0 0.0 0.5 0.5 -0.5 0.0 0.0 0.0 0.25 0.25 0.25 END