R LATTICE,NONEQUIV.ATOMS 3 155 R32 MODE OF CALC=RELA unit=bohr 14.954159 14.954159 14.728902 90.000000 90.000000120.000000 ATOM -1: X=0.71643000 Y=0.28357000 Z=0.50000000 MULT= 3 ISPLIT= 8 -1: X=0.28357000 Y=0.50000000 Z=0.71643000 -1: X=0.50000000 Y=0.71643000 Z=0.28357000 Si NPT= 781 R0=.000100000 RMT= 1.39 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.33013000 Y=0.66987000 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.66987000 Y=0.00000000 Z=0.33013000 -2: X=0.00000000 Y=0.33013000 Z=0.66987000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.30758000 Y=0.69242000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.69242000 Y=0.50000000 Z=0.30758000 -3: X=0.50000000 Y=0.30758000 Z=0.69242000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000