R LATTICE,NONEQUIV.ATOMS 2 167 R-3c MODE OF CALC=RELA unit=bohr 12.398494 12.398494 33.202488 90.000000 90.000000120.000000 ATOM -1: X=0.14500000 Y=0.14500000 Z=0.14500000 MULT= 4 ISPLIT= 4 -1: X=0.85500000 Y=0.85500000 Z=0.85500000 -1: X=0.64500000 Y=0.64500000 Z=0.64500000 -1: X=0.35500000 Y=0.35500000 Z=0.35500000 In NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.56000000 Y=0.94000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.44000000 Y=0.06000000 Z=0.75000000 -2: X=0.94000000 Y=0.25000000 Z=0.56000000 -2: X=0.06000000 Y=0.75000000 Z=0.44000000 -2: X=0.25000000 Y=0.56000000 Z=0.94000000 -2: X=0.75000000 Y=0.44000000 Z=0.06000000 S NPT= 781 R0=.000100000 RMT= 2.12 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000