PERIODIC_GRAPH ID sqc788 EDGES 1 1 -1 0 0 1 2 0 0 0 1 2 0 1 0 1 3 0 0 0 1 3 0 0 1 1 4 0 0 0 1 4 2 1 0 2 3 0 -1 0 2 3 0 0 0 3 3 -1 -1 0 3 4 0 0 -1 3 4 2 1 -1 END CRYSTAL ID sqc788_maximal GROUP P4222 CELL 1.15769 1.15769 2.00526 90.0 90.0 90.0 ATOM 1 4 0.0 0.0 0.25 2 8 0.5 0.5 0.0 EDGE 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.5 0.0 0.5 -0.5 0.0 0.0 0.0 0.25 0.5 -0.5 0.0 END CRYSTAL ID sqc788_relaxed GROUP P4222 CELL 1.11857 1.11857 2.13231 90.0 90.0 90.0 ATOM 1 4 0.0 0.0 0.25 2 8 0.5 0.5 0.0 EDGE 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.5 0.0 0.5 -0.5 0.0 0.0 0.0 0.25 0.5 -0.5 0.0 END