R LATTICE,NONEQUIV.ATOMS 11 160 R3m MODE OF CALC=RELA unit=bohr 28.294492 28.294492 17.173826 90.000000 90.000000120.000000 ATOM -1: X=0.72520000 Y=0.01220000 Z=0.72520000 MULT= 3 ISPLIT= 8 -1: X=0.01220000 Y=0.72520000 Z=0.72520000 -1: X=0.72520000 Y=0.72520000 Z=0.01220000 Sb NPT= 781 R0=.000010000 RMT= 1.69 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.28570000 Y=0.99989000 Z=0.28570000 MULT= 3 ISPLIT= 8 -2: X=0.99989000 Y=0.28570000 Z=0.28570000 -2: X=0.28570000 Y=0.28570000 Z=0.99989000 Sb NPT= 781 R0=.000010000 RMT= 1.69 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.01080000 Y=0.52761000 Z=0.01080000 MULT= 3 ISPLIT= 8 -3: X=0.52761000 Y=0.01080000 Z=0.01080000 -3: X=0.01080000 Y=0.01080000 Z=0.52761000 Sb NPT= 781 R0=.000010000 RMT= 1.69 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Sb NPT= 781 R0=.000010000 RMT= 1.69 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25360000 Y=0.49671000 Z=0.75150000 MULT= 6 ISPLIT= 8 -5: X=0.49671000 Y=0.75150000 Z=0.25360000 -5: X=0.25360000 Y=0.75150000 Z=0.49671000 -5: X=0.75150000 Y=0.25360000 Z=0.49671000 -5: X=0.75150000 Y=0.49671000 Z=0.25360000 -5: X=0.49671000 Y=0.25360000 Z=0.75150000 In NPT= 781 R0=.000010000 RMT= 2.04 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.48510000 Y=0.20770000 Z=0.48510000 MULT= 3 ISPLIT= 8 -6: X=0.20770000 Y=0.48510000 Z=0.48510000 -6: X=0.48510000 Y=0.48510000 Z=0.20770000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.29810000 Y=0.80049000 Z=0.29810000 MULT= 3 ISPLIT= 8 -7: X=0.80049000 Y=0.29810000 Z=0.29810000 -7: X=0.29810000 Y=0.29810000 Z=0.80049000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.48520000 Y=0.68701000 Z=0.98550000 MULT= 6 ISPLIT= 8 -8: X=0.68701000 Y=0.98550000 Z=0.48520000 -8: X=0.48520000 Y=0.98550000 Z=0.68701000 -8: X=0.98550000 Y=0.48520000 Z=0.68701000 -8: X=0.98550000 Y=0.68701000 Z=0.48520000 -8: X=0.68701000 Y=0.48520000 Z=0.98550000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.55020000 Y=0.71059000 Z=0.55020000 MULT= 3 ISPLIT= 8 -9: X=0.71059000 Y=0.55020000 Z=0.55020000 -9: X=0.55020000 Y=0.55020000 Z=0.71059000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.81790000 Y=0.28010000 Z=0.81790000 MULT= 3 ISPLIT= 8 -10: X=0.28010000 Y=0.81790000 Z=0.81790000 -10: X=0.81790000 Y=0.81790000 Z=0.28010000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.47480000 Y=0.02481000 Z=0.19420000 MULT= 6 ISPLIT= 8 -11: X=0.02481000 Y=0.19420000 Z=0.47480000 -11: X=0.47480000 Y=0.19420000 Z=0.02481000 -11: X=0.19420000 Y=0.47480000 Z=0.02481000 -11: X=0.19420000 Y=0.02481000 Z=0.47480000 -11: X=0.02481000 Y=0.47480000 Z=0.19420000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000