R LATTICE,NONEQUIV.ATOMS 4 167 R-3c MODE OF CALC=RELA unit=bohr 11.218549 11.218549 60.749217 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 I NPT= 781 R0=.000010000 RMT= 1.93 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.55460000 Y=0.94540000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.44540000 Y=0.05460000 Z=0.75000000 -2: X=0.94540000 Y=0.25000000 Z=0.55460000 -2: X=0.05460000 Y=0.75000000 Z=0.44540000 -2: X=0.25000000 Y=0.55460000 Z=0.94540000 -2: X=0.75000000 Y=0.44540000 Z=0.05460000 Ag NPT= 781 R0=.000010000 RMT= 2.27 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.15546000 Y=0.15546000 Z=0.15546000 MULT= 4 ISPLIT= 4 -3: X=0.84454000 Y=0.84454000 Z=0.84454000 -3: X=0.65546000 Y=0.65546000 Z=0.65546000 -3: X=0.34454000 Y=0.34454000 Z=0.34454000 Ag NPT= 781 R0=.000010000 RMT= 2.27 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.31200000 Y=0.78920000 Z=0.00110000 MULT=12 ISPLIT= 8 -4: X=0.68800000 Y=0.21080000 Z=0.99890000 -4: X=0.78920000 Y=0.00110000 Z=0.31200000 -4: X=0.21080000 Y=0.99890000 Z=0.68800000 -4: X=0.81200000 Y=0.50110000 Z=0.28920000 -4: X=0.18800000 Y=0.49890000 Z=0.71080000 -4: X=0.00110000 Y=0.31200000 Z=0.78920000 -4: X=0.99890000 Y=0.68800000 Z=0.21080000 -4: X=0.50110000 Y=0.28920000 Z=0.81200000 -4: X=0.49890000 Y=0.71080000 Z=0.18800000 -4: X=0.28920000 Y=0.81200000 Z=0.50110000 -4: X=0.71080000 Y=0.18800000 Z=0.49890000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000