R LATTICE,NONEQUIV.ATOMS 4 167 R-3c MODE OF CALC=RELA unit=bohr 25.930635 25.930635 32.721174 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.62520000 Y=0.87480000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.37480000 Y=0.12520000 Z=0.75000000 -2: X=0.87480000 Y=0.25000000 Z=0.62520000 -2: X=0.12520000 Y=0.75000000 Z=0.37480000 -2: X=0.25000000 Y=0.62520000 Z=0.87480000 -2: X=0.75000000 Y=0.37480000 Z=0.12520000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -3: X=0.75000000 Y=0.75000000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.29400000 Y=0.93781000 Z=0.07230000 MULT=12 ISPLIT= 8 -4: X=0.70600000 Y=0.06219000 Z=0.92770000 -4: X=0.93781000 Y=0.07230000 Z=0.29400000 -4: X=0.06219000 Y=0.92770000 Z=0.70600000 -4: X=0.79400000 Y=0.57230000 Z=0.43781000 -4: X=0.20600000 Y=0.42770000 Z=0.56219000 -4: X=0.07230000 Y=0.29400000 Z=0.93781000 -4: X=0.92770000 Y=0.70600000 Z=0.06219000 -4: X=0.57230000 Y=0.43781000 Z=0.79400000 -4: X=0.42770000 Y=0.56219000 Z=0.20600000 -4: X=0.43781000 Y=0.79400000 Z=0.57230000 -4: X=0.56219000 Y=0.20600000 Z=0.42770000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000