P LATTICE,NONEQUIV.ATOMS 5 201 Pn-3 MODE OF CALC=RELA unit=bohr 25.518862 25.518862 25.518862 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.03610000 Y=0.12950000 Z=0.52760000 MULT=24 ISPLIT= 8 -2: X=0.96390000 Y=0.87050000 Z=0.47240000 -2: X=0.46390000 Y=0.37050000 Z=0.52760000 -2: X=0.53610000 Y=0.62950000 Z=0.47240000 -2: X=0.03610000 Y=0.37050000 Z=0.97240000 -2: X=0.96390000 Y=0.62950000 Z=0.02760000 -2: X=0.52760000 Y=0.03610000 Z=0.12950000 -2: X=0.47240000 Y=0.96390000 Z=0.87050000 -2: X=0.46390000 Y=0.12950000 Z=0.97240000 -2: X=0.53610000 Y=0.87050000 Z=0.02760000 -2: X=0.97240000 Y=0.46390000 Z=0.12950000 -2: X=0.02760000 Y=0.53610000 Z=0.87050000 -2: X=0.52760000 Y=0.46390000 Z=0.37050000 -2: X=0.47240000 Y=0.53610000 Z=0.62950000 -2: X=0.97240000 Y=0.03610000 Z=0.37050000 -2: X=0.02760000 Y=0.96390000 Z=0.62950000 -2: X=0.12950000 Y=0.52760000 Z=0.03610000 -2: X=0.87050000 Y=0.47240000 Z=0.96390000 -2: X=0.37050000 Y=0.97240000 Z=0.03610000 -2: X=0.62950000 Y=0.02760000 Z=0.96390000 -2: X=0.12950000 Y=0.97240000 Z=0.46390000 -2: X=0.87050000 Y=0.02760000 Z=0.53610000 -2: X=0.37050000 Y=0.52760000 Z=0.46390000 -2: X=0.62950000 Y=0.47240000 Z=0.53610000 Mo NPT= 781 R0=.000010000 RMT= 2.42 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.36330000 Y=0.36330000 Z=0.36330000 MULT= 8 ISPLIT= 4 -3: X=0.63670000 Y=0.63670000 Z=0.63670000 -3: X=0.13670000 Y=0.13670000 Z=0.36330000 -3: X=0.86330000 Y=0.86330000 Z=0.63670000 -3: X=0.36330000 Y=0.13670000 Z=0.13670000 -3: X=0.63670000 Y=0.86330000 Z=0.86330000 -3: X=0.13670000 Y=0.36330000 Z=0.13670000 -3: X=0.86330000 Y=0.63670000 Z=0.86330000 Br NPT= 781 R0=.000050000 RMT= 2.42 Z: 35.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.06450000 Y=0.62130000 Z=0.18930000 MULT=24 ISPLIT= 8 -4: X=0.93550000 Y=0.37870000 Z=0.81070000 -4: X=0.43550000 Y=0.87870000 Z=0.18930000 -4: X=0.56450000 Y=0.12130000 Z=0.81070000 -4: X=0.06450000 Y=0.87870000 Z=0.31070000 -4: X=0.93550000 Y=0.12130000 Z=0.68930000 -4: X=0.18930000 Y=0.06450000 Z=0.62130000 -4: X=0.81070000 Y=0.93550000 Z=0.37870000 -4: X=0.43550000 Y=0.62130000 Z=0.31070000 -4: X=0.56450000 Y=0.37870000 Z=0.68930000 -4: X=0.31070000 Y=0.43550000 Z=0.62130000 -4: X=0.68930000 Y=0.56450000 Z=0.37870000 -4: X=0.18930000 Y=0.43550000 Z=0.87870000 -4: X=0.81070000 Y=0.56450000 Z=0.12130000 -4: X=0.31070000 Y=0.06450000 Z=0.87870000 -4: X=0.68930000 Y=0.93550000 Z=0.12130000 -4: X=0.62130000 Y=0.18930000 Z=0.06450000 -4: X=0.37870000 Y=0.81070000 Z=0.93550000 -4: X=0.87870000 Y=0.31070000 Z=0.06450000 -4: X=0.12130000 Y=0.68930000 Z=0.93550000 -4: X=0.62130000 Y=0.31070000 Z=0.43550000 -4: X=0.37870000 Y=0.68930000 Z=0.56450000 -4: X=0.87870000 Y=0.18930000 Z=0.43550000 -4: X=0.12130000 Y=0.81070000 Z=0.56450000 Br NPT= 781 R0=.000050000 RMT= 2.42 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.08910000 Y=0.31030000 Z=0.57250000 MULT=24 ISPLIT= 8 -5: X=0.91090000 Y=0.68970000 Z=0.42750000 -5: X=0.41090000 Y=0.18970000 Z=0.57250000 -5: X=0.58910000 Y=0.81030000 Z=0.42750000 -5: X=0.08910000 Y=0.18970000 Z=0.92750000 -5: X=0.91090000 Y=0.81030000 Z=0.07250000 -5: X=0.57250000 Y=0.08910000 Z=0.31030000 -5: X=0.42750000 Y=0.91090000 Z=0.68970000 -5: X=0.41090000 Y=0.31030000 Z=0.92750000 -5: X=0.58910000 Y=0.68970000 Z=0.07250000 -5: X=0.92750000 Y=0.41090000 Z=0.31030000 -5: X=0.07250000 Y=0.58910000 Z=0.68970000 -5: X=0.57250000 Y=0.41090000 Z=0.18970000 -5: X=0.42750000 Y=0.58910000 Z=0.81030000 -5: X=0.92750000 Y=0.08910000 Z=0.18970000 -5: X=0.07250000 Y=0.91090000 Z=0.81030000 -5: X=0.31030000 Y=0.57250000 Z=0.08910000 -5: X=0.68970000 Y=0.42750000 Z=0.91090000 -5: X=0.18970000 Y=0.92750000 Z=0.08910000 -5: X=0.81030000 Y=0.07250000 Z=0.91090000 -5: X=0.31030000 Y=0.92750000 Z=0.41090000 -5: X=0.68970000 Y=0.07250000 Z=0.58910000 -5: X=0.18970000 Y=0.57250000 Z=0.41090000 -5: X=0.81030000 Y=0.42750000 Z=0.58910000 Br NPT= 781 R0=.000050000 RMT= 2.42 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000