R LATTICE,NONEQUIV.ATOMS 4 167 R-3c MODE OF CALC=RELA unit=bohr 24.910372 24.910372 31.446932 90.000000 90.000000120.000000 ATOM -1: X=0.62180000 Y=0.87820000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.37820000 Y=0.12180000 Z=0.75000000 -1: X=0.87820000 Y=0.25000000 Z=0.62180000 -1: X=0.12180000 Y=0.75000000 Z=0.37820000 -1: X=0.25000000 Y=0.62180000 Z=0.87820000 -1: X=0.75000000 Y=0.37820000 Z=0.12180000 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 -2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -3: 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 -4: X=0.29090000 Y=0.93830000 Z=0.07350000 MULT=12 ISPLIT= 8 -4: X=0.70910000 Y=0.06170000 Z=0.92650000 -4: X=0.93830000 Y=0.07350000 Z=0.29090000 -4: X=0.06170000 Y=0.92650000 Z=0.70910000 -4: X=0.79090000 Y=0.57350000 Z=0.43830000 -4: X=0.20910000 Y=0.42650000 Z=0.56170000 -4: X=0.07350000 Y=0.29090000 Z=0.93830000 -4: X=0.92650000 Y=0.70910000 Z=0.06170000 -4: X=0.57350000 Y=0.43830000 Z=0.79090000 -4: X=0.42650000 Y=0.56170000 Z=0.20910000 -4: X=0.43830000 Y=0.79090000 Z=0.57350000 -4: X=0.56170000 Y=0.20910000 Z=0.42650000 Cl NPT= 781 R0=.000100000 RMT= 2.44 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000