PERIODIC_GRAPH ID sqc5592 EDGES 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 2 6 0 0 0 2 7 0 0 0 3 7 1 0 0 3 8 0 0 0 4 8 0 1 0 4 9 0 0 0 5 6 1 1 1 5 9 0 0 1 6 10 0 0 0 6 11 0 0 0 7 10 0 1 0 7 12 0 0 0 8 12 1 0 1 8 13 0 0 0 9 11 0 1 0 9 13 -1 0 -1 10 14 0 0 0 11 14 1 1 1 12 14 1 1 0 13 14 2 2 1 END CRYSTAL ID sqc5592_maximal GROUP I41/a CELL 3.48894 3.48894 3.73234 90.0 90.0 90.0 ATOM 1 4 0.0 0.0 0.0 2 3 0.08333 0.0 0.20833 3 4 0.0 0.25 0.625 EDGE 0.0 0.0 0.0 0.25 -0.16667 -0.04167 0.0 0.0 0.0 0.08333 0.0 0.20833 0.08333 0.0 0.20833 0.0 -0.25 0.375 END CRYSTAL ID sqc5592_relaxed GROUP I41/a CELL 3.28213 3.28213 3.97549 90.0 90.0 90.0 ATOM 1 4 0.0 0.0 0.0 2 3 0.25935 0.34055 0.00995 3 4 0.0 0.25 0.625 EDGE 0.0 0.0 0.0 0.25935 -0.15945 -0.00995 0.0 0.0 0.0 0.09055 -0.00935 0.24005 0.0 0.25 0.625 0.24065 0.15945 0.49005 END