PERIODIC_GRAPH ID sqc4780 EDGES 1 1 -1 0 0 1 1 0 -1 0 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 2 2 0 -1 0 2 2 0 0 -1 2 6 0 0 0 2 7 0 0 0 2 8 0 0 0 3 4 -1 0 0 3 4 0 -1 0 3 7 -1 0 0 4 7 -1 1 -1 5 5 -1 0 0 5 5 -1 1 -1 5 6 0 0 -1 5 7 -1 0 -1 5 8 -1 1 -1 6 8 0 0 1 6 8 0 1 0 7 7 -1 1 -1 7 7 0 0 -1 END CRYSTAL ID sqc4780_maximal GROUP I4122 CELL 1.83365 1.83365 1.9342 90.0 90.0 90.0 ATOM 1 4 0.0 0.0 0.29167 2 8 0.125 0.75 0.125 EDGE 0.0 0.0 0.29167 0.125 -0.25 0.125 0.125 0.75 0.125 0.625 0.25 -0.375 0.0 0.0 0.29167 0.5 0.0 0.45833 0.125 0.75 0.125 0.25 0.625 0.375 END CRYSTAL ID sqc4780_relaxed GROUP I4122 CELL 1.31992 1.31992 1.42985 90.0 90.0 90.0 ATOM 1 4 0.0 0.0 0.36704 2 8 0.22513 0.25 0.125 EDGE 0.0 0.0 0.36704 0.25 0.22513 0.875 0.22513 0.25 0.125 0.72513 -0.25 0.625 0.0 0.0 0.36704 0.0 0.5 0.88296 0.22513 0.25 0.125 -0.25 -0.22513 -0.125 END