PERIODIC_GRAPH ID sqc4940 EDGES 1 2 0 0 0 1 2 0 0 1 1 2 0 1 0 1 2 1 0 0 2 3 0 0 0 2 4 0 0 0 2 5 0 0 0 2 6 0 0 0 3 7 -1 0 1 3 7 0 0 0 4 8 0 0 0 4 8 0 1 0 5 9 0 0 0 5 9 0 0 1 6 10 -1 1 0 6 10 0 0 0 7 11 0 0 0 8 11 0 0 0 9 11 -1 1 0 10 11 0 0 1 11 12 -1 0 1 11 12 0 -1 1 11 12 0 0 0 11 12 0 0 1 END CRYSTAL ID sqc4940_maximal GROUP I-4c2 CELL 2.41275 2.41275 2.90997 90.0 90.0 90.0 ATOM 1 4 0.0 0.0 0.0 2 8 0.0 0.5 0.25 3 3 0.4 0.1 0.15 EDGE 0.4 0.1 0.15 0.6 -0.1 -0.15 0.4 0.1 0.15 0.1 0.4 0.35 0.0 0.5 0.25 0.1 0.4 0.35 0.0 0.0 0.0 0.0 0.5 0.25 END CRYSTAL ID sqc4940_relaxed GROUP I-4c2 CELL 1.64852 1.64852 2.33541 90.0 90.0 90.0 ATOM 1 4 0.0 0.0 0.0 2 8 0.0 0.5 0.25 3 3 0.01666 0.09781 0.04088 EDGE 0.01666 0.09781 0.04088 -0.40219 0.51666 -0.04088 0.01666 0.09781 0.04088 0.09781 0.01666 0.45912 0.0 0.5 0.25 0.51666 0.40219 0.04088 0.0 0.0 0.0 0.0 0.5 0.25 END