PERIODIC_GRAPH ID sqc3115 EDGES 1 1 -1 -1 -1 1 1 -1 0 0 1 1 0 -1 0 1 1 0 0 -1 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 1 6 0 0 0 1 7 0 0 0 1 8 0 0 0 1 9 0 0 0 2 6 1 1 1 2 7 0 1 0 3 5 0 0 1 3 7 -1 0 0 4 8 0 0 1 4 9 1 1 1 5 9 0 1 0 6 8 -1 0 0 END CRYSTAL ID sqc3115_maximal GROUP I-4m2 CELL 2.30274 2.30274 2.23598 90.0 90.0 90.0 ATOM 1 16 0.0 0.0 0.0 2 3 0.71429 0.71429 0.0 3 3 0.0 0.14286 0.33333 EDGE 0.0 0.0 0.0 0.0 0.14286 0.33333 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.28571 0.28571 -0.0 0.0 0.14286 0.33333 0.21429 0.21429 0.5 END CRYSTAL ID sqc3115_relaxed GROUP I-4m2 CELL 1.56933 1.56933 1.224 90.0 90.0 90.0 ATOM 1 16 0.0 0.0 0.0 2 3 0.65256 0.65256 0.0 3 3 0.45973 0.0 0.45977 EDGE 0.0 0.0 0.0 0.0 0.45973 0.54023 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.34744 0.34744 -0.0 0.45973 0.0 0.45977 -0.15256 0.15256 0.5 END