B LATTICE,NONEQUIV.ATOMS 6 141 I41/amd MODE OF CALC=RELA unit=bohr 13.237532 13.237532 33.542639 90.000000 90.000000 90.000000 ATOM -1: X=0.21900000 Y=0.46900000 Z=0.87500000 MULT= 8 ISPLIT= 8 -1: X=0.78100000 Y=0.53100000 Z=0.12500000 -1: X=0.78100000 Y=0.96900000 Z=0.12500000 -1: X=0.71900000 Y=0.53100000 Z=0.37500000 -1: X=0.78100000 Y=0.46900000 Z=0.87500000 -1: X=0.21900000 Y=0.53100000 Z=0.12500000 -1: X=0.78100000 Y=0.03100000 Z=0.87500000 -1: X=0.21900000 Y=0.96900000 Z=0.12500000 Ag NPT= 781 R0=.000010000 RMT= 2.17 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.75200000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.24800000 -2: X=0.00000000 Y=0.75000000 Z=0.00200000 -2: X=0.50000000 Y=0.75000000 Z=0.49800000 Ag NPT= 781 R0=.000010000 RMT= 2.17 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 -3: X=0.00000000 Y=0.25000000 Z=0.24200000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.75800000 -3: X=0.00000000 Y=0.75000000 Z=0.49200000 -3: X=0.50000000 Y=0.75000000 Z=0.00800000 Ag NPT= 781 R0=.000010000 RMT= 2.17 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=0.00000000 Y=0.25000000 Z=0.12000000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.88000000 -4: X=0.00000000 Y=0.75000000 Z=0.37000000 -4: X=0.50000000 Y=0.75000000 Z=0.13000000 S NPT= 781 R0=.000100000 RMT= 1.83 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=-2 -5: X=0.00000000 Y=0.75000000 Z=0.62500000 Si NPT= 781 R0=.000100000 RMT= 1.39 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.04800000 Z=0.33330000 MULT= 8 ISPLIT= 8 -6: X=0.00000000 Y=0.95200000 Z=0.66670000 -6: X=0.20200000 Y=0.75000000 Z=0.58330000 -6: X=0.29800000 Y=0.75000000 Z=0.91670000 -6: X=0.00000000 Y=0.45200000 Z=0.33330000 -6: X=0.00000000 Y=0.54800000 Z=0.66670000 -6: X=0.29800000 Y=0.25000000 Z=0.08330000 -6: X=0.20200000 Y=0.25000000 Z=0.41670000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000