PERIODIC_GRAPH ID sqc5277 EDGES 1 2 0 0 0 1 2 1 0 0 1 3 0 0 0 1 4 0 0 0 2 5 0 0 0 2 6 0 0 0 3 6 0 0 0 3 6 1 0 0 3 7 0 0 0 4 5 0 0 1 4 5 0 1 0 4 8 0 0 0 5 9 0 0 0 6 10 0 0 0 7 10 0 0 1 7 10 1 -1 0 7 11 0 0 0 8 9 -1 1 1 8 9 0 1 1 8 11 -1 1 0 9 12 0 0 0 10 12 0 1 0 11 12 0 0 1 11 12 1 0 1 END CRYSTAL ID sqc5277_maximal GROUP Fddd CELL 2.17983 5.31971 5.26378 90.0 90.0 90.0 ATOM 1 4 0.08333 0.35 0.14286 2 4 0.0 0.0 0.0 EDGE 0.0 0.0 0.0 0.0 0.25 0.25 0.08333 0.35 0.14286 0.16667 0.35 0.10714 0.08333 0.35 0.14286 0.58333 0.4 0.10714 0.0 0.0 0.0 0.08333 -0.1 0.10714 END CRYSTAL ID sqc5277_relaxed GROUP Fddd CELL 1.40141 3.00384 3.02296 90.0 90.0 90.0 ATOM 1 4 0.32522 0.28747 0.21385 2 4 0.0 0.0 0.0 EDGE 0.0 0.0 0.0 0.0 0.25 0.25 0.32522 0.28747 0.21385 0.92478 0.28747 0.03615 0.32522 0.28747 0.21385 0.82522 0.46253 0.03615 0.0 0.0 0.0 0.17478 0.21253 -0.21385 END