B LATTICE,NONEQUIV.ATOMS 3 206 Ia-3 MODE OF CALC=RELA unit=bohr 16.005224 16.005224 16.005224 90.000000 90.000000 90.000000 ATOM -1: X=0.10665000 Y=0.10665000 Z=0.10665000 MULT= 8 ISPLIT= 4 -1: X=0.89335000 Y=0.89335000 Z=0.89335000 -1: X=0.89335000 Y=0.39335000 Z=0.10665000 -1: X=0.10665000 Y=0.60665000 Z=0.89335000 -1: X=0.10665000 Y=0.89335000 Z=0.39335000 -1: X=0.89335000 Y=0.10665000 Z=0.60665000 -1: X=0.89335000 Y=0.60665000 Z=0.39335000 -1: X=0.10665000 Y=0.39335000 Z=0.60665000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.17411000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT= 8 -3: X=0.82589000 Y=0.00000000 Z=0.75000000 -3: X=0.82589000 Y=0.50000000 Z=0.25000000 -3: X=0.17411000 Y=0.50000000 Z=0.75000000 -3: X=0.25000000 Y=0.17411000 Z=0.00000000 -3: X=0.75000000 Y=0.82589000 Z=0.00000000 -3: X=0.75000000 Y=0.32589000 Z=0.00000000 -3: X=0.25000000 Y=0.67411000 Z=0.00000000 -3: X=0.00000000 Y=0.25000000 Z=0.17411000 -3: X=0.00000000 Y=0.75000000 Z=0.82589000 -3: X=0.00000000 Y=0.75000000 Z=0.32589000 -3: X=0.00000000 Y=0.25000000 Z=0.67411000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000