R LATTICE,NONEQUIV.ATOMS 8 148 R-3 MODE OF CALC=RELA unit=bohr 42.174908 42.174908 17.071775 90.000000 90.000000120.000000 ATOM -1: X=0.16525000 Y=0.24466000 Z=0.06469000 MULT= 6 ISPLIT= 8 -1: X=0.83475000 Y=0.75534000 Z=0.93531000 -1: X=0.24466000 Y=0.06469000 Z=0.16525000 -1: X=0.75534000 Y=0.93531000 Z=0.83475000 -1: X=0.06469000 Y=0.16525000 Z=0.24466000 -1: X=0.93531000 Y=0.83475000 Z=0.75534000 Pt NPT= 781 R0=.000005000 RMT= 2.40 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.20799000 Y=0.53484000 Z=0.77998000 MULT= 6 ISPLIT= 8 -2: X=0.79201000 Y=0.46516000 Z=0.22002000 -2: X=0.53484000 Y=0.77998000 Z=0.20799000 -2: X=0.46516000 Y=0.22002000 Z=0.79201000 -2: X=0.77998000 Y=0.20799000 Z=0.53484000 -2: X=0.22002000 Y=0.79201000 Z=0.46516000 Pt NPT= 781 R0=.000005000 RMT= 2.40 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17920000 Y=0.90170000 Z=0.92180000 MULT= 6 ISPLIT= 8 -3: X=0.82080000 Y=0.09830000 Z=0.07820000 -3: X=0.90170000 Y=0.92180000 Z=0.17920000 -3: X=0.09830000 Y=0.07820000 Z=0.82080000 -3: X=0.92180000 Y=0.17920000 Z=0.90170000 -3: X=0.07820000 Y=0.82080000 Z=0.09830000 Br NPT= 781 R0=.000050000 RMT= 2.18 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.40560000 Y=0.30600000 Z=0.22710000 MULT= 6 ISPLIT= 8 -4: X=0.59440000 Y=0.69400000 Z=0.77290000 -4: X=0.30600000 Y=0.22710000 Z=0.40560000 -4: X=0.69400000 Y=0.77290000 Z=0.59440000 -4: X=0.22710000 Y=0.40560000 Z=0.30600000 -4: X=0.77290000 Y=0.59440000 Z=0.69400000 Br NPT= 781 R0=.000050000 RMT= 2.18 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.45850000 Y=0.61081000 Z=0.95640000 MULT= 6 ISPLIT= 8 -5: X=0.54150000 Y=0.38919000 Z=0.04360000 -5: X=0.61081000 Y=0.95640000 Z=0.45850000 -5: X=0.38919000 Y=0.04360000 Z=0.54150000 -5: X=0.95640000 Y=0.45850000 Z=0.61081000 -5: X=0.04360000 Y=0.54150000 Z=0.38919000 Br NPT= 781 R0=.000050000 RMT= 2.18 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.03760000 Y=0.27999000 Z=0.70530000 MULT= 6 ISPLIT= 8 -6: X=0.96240000 Y=0.72001000 Z=0.29470000 -6: X=0.27999000 Y=0.70530000 Z=0.03760000 -6: X=0.72001000 Y=0.29470000 Z=0.96240000 -6: X=0.70530000 Y=0.03760000 Z=0.27999000 -6: X=0.29470000 Y=0.96240000 Z=0.72001000 Br NPT= 781 R0=.000050000 RMT= 2.18 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.22580000 Y=0.16261000 Z=0.64090000 MULT= 6 ISPLIT= 8 -7: X=0.77420000 Y=0.83739000 Z=0.35910000 -7: X=0.16261000 Y=0.64090000 Z=0.22580000 -7: X=0.83739000 Y=0.35910000 Z=0.77420000 -7: X=0.64090000 Y=0.22580000 Z=0.16261000 -7: X=0.35910000 Y=0.77420000 Z=0.83739000 Br NPT= 781 R0=.000050000 RMT= 2.18 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.37800000 Y=0.54130000 Z=0.15440000 MULT= 6 ISPLIT= 8 -8: X=0.62200000 Y=0.45870000 Z=0.84560000 -8: X=0.54130000 Y=0.15440000 Z=0.37800000 -8: X=0.45870000 Y=0.84560000 Z=0.62200000 -8: X=0.15440000 Y=0.37800000 Z=0.54130000 -8: X=0.84560000 Y=0.62200000 Z=0.45870000 Br NPT= 781 R0=.000050000 RMT= 2.18 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000