P LATTICE,NONEQUIV.ATOMS 6 205 Pa-3 MODE OF CALC=RELA unit=bohr 24.290918 24.290918 24.290918 90.000000 90.000000 90.000000 ATOM -1: X=0.18892000 Y=0.29671000 Z=0.45698000 MULT=24 ISPLIT= 8 -1: X=0.81108000 Y=0.70329000 Z=0.54302000 -1: X=0.31108000 Y=0.70329000 Z=0.95698000 -1: X=0.68892000 Y=0.29671000 Z=0.04302000 -1: X=0.68892000 Y=0.20329000 Z=0.54302000 -1: X=0.31108000 Y=0.79671000 Z=0.45698000 -1: X=0.45698000 Y=0.18892000 Z=0.29671000 -1: X=0.54302000 Y=0.81108000 Z=0.70329000 -1: X=0.81108000 Y=0.79671000 Z=0.04302000 -1: X=0.18892000 Y=0.20329000 Z=0.95698000 -1: X=0.04302000 Y=0.81108000 Z=0.79671000 -1: X=0.95698000 Y=0.18892000 Z=0.20329000 -1: X=0.95698000 Y=0.31108000 Z=0.70329000 -1: X=0.04302000 Y=0.68892000 Z=0.29671000 -1: X=0.54302000 Y=0.68892000 Z=0.20329000 -1: X=0.45698000 Y=0.31108000 Z=0.79671000 -1: X=0.29671000 Y=0.45698000 Z=0.18892000 -1: X=0.70329000 Y=0.54302000 Z=0.81108000 -1: X=0.20329000 Y=0.54302000 Z=0.68892000 -1: X=0.79671000 Y=0.45698000 Z=0.31108000 -1: X=0.79671000 Y=0.04302000 Z=0.81108000 -1: X=0.20329000 Y=0.95698000 Z=0.18892000 -1: X=0.70329000 Y=0.95698000 Z=0.31108000 -1: X=0.29671000 Y=0.04302000 Z=0.68892000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 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=0.50000000 Y=0.00000000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.15012000 Y=0.15012000 Z=0.15012000 MULT= 8 ISPLIT= 4 -3: X=0.84988000 Y=0.84988000 Z=0.84988000 -3: X=0.34988000 Y=0.84988000 Z=0.65012000 -3: X=0.65012000 Y=0.15012000 Z=0.34988000 -3: X=0.65012000 Y=0.34988000 Z=0.84988000 -3: X=0.34988000 Y=0.65012000 Z=0.15012000 -3: X=0.84988000 Y=0.65012000 Z=0.34988000 -3: X=0.15012000 Y=0.34988000 Z=0.65012000 Sb NPT= 781 R0=.000010000 RMT= 2.39 Z: 51.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.27334000 Y=0.27334000 Z=0.27334000 MULT= 8 ISPLIT= 4 -4: X=0.72666000 Y=0.72666000 Z=0.72666000 -4: X=0.22666000 Y=0.72666000 Z=0.77334000 -4: X=0.77334000 Y=0.27334000 Z=0.22666000 -4: X=0.77334000 Y=0.22666000 Z=0.72666000 -4: X=0.22666000 Y=0.77334000 Z=0.27334000 -4: X=0.72666000 Y=0.77334000 Z=0.22666000 -4: X=0.27334000 Y=0.22666000 Z=0.77334000 Sb NPT= 781 R0=.000010000 RMT= 2.39 Z: 51.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.04550000 Y=0.45180000 Z=0.20640000 MULT=24 ISPLIT= 8 -5: X=0.95450000 Y=0.54820000 Z=0.79360000 -5: X=0.45450000 Y=0.54820000 Z=0.70640000 -5: X=0.54550000 Y=0.45180000 Z=0.29360000 -5: X=0.54550000 Y=0.04820000 Z=0.79360000 -5: X=0.45450000 Y=0.95180000 Z=0.20640000 -5: X=0.20640000 Y=0.04550000 Z=0.45180000 -5: X=0.79360000 Y=0.95450000 Z=0.54820000 -5: X=0.95450000 Y=0.95180000 Z=0.29360000 -5: X=0.04550000 Y=0.04820000 Z=0.70640000 -5: X=0.29360000 Y=0.95450000 Z=0.95180000 -5: X=0.70640000 Y=0.04550000 Z=0.04820000 -5: X=0.70640000 Y=0.45450000 Z=0.54820000 -5: X=0.29360000 Y=0.54550000 Z=0.45180000 -5: X=0.79360000 Y=0.54550000 Z=0.04820000 -5: X=0.20640000 Y=0.45450000 Z=0.95180000 -5: X=0.45180000 Y=0.20640000 Z=0.04550000 -5: X=0.54820000 Y=0.79360000 Z=0.95450000 -5: X=0.04820000 Y=0.79360000 Z=0.54550000 -5: X=0.95180000 Y=0.20640000 Z=0.45450000 -5: X=0.95180000 Y=0.29360000 Z=0.95450000 -5: X=0.04820000 Y=0.70640000 Z=0.04550000 -5: X=0.54820000 Y=0.70640000 Z=0.45450000 -5: X=0.45180000 Y=0.29360000 Z=0.54550000 Br NPT= 781 R0=.000050000 RMT= 2.50000 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 -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -6: X=0.50000000 Y=0.00000000 Z=0.50000000 -6: X=0.50000000 Y=0.50000000 Z=0.00000000 -6: X=0.00000000 Y=0.50000000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503