P LATTICE,NONEQUIV.ATOMS 6 205 Pa-3 MODE OF CALC=RELA unit=bohr 24.524866 24.524866 24.524866 90.000000 90.000000 90.000000 ATOM -1: X=0.18580000 Y=0.30340000 Z=0.45290000 MULT=24 ISPLIT= 8 -1: X=0.81420000 Y=0.69660000 Z=0.54710000 -1: X=0.31420000 Y=0.69660000 Z=0.95290000 -1: X=0.68580000 Y=0.30340000 Z=0.04710000 -1: X=0.68580000 Y=0.19660000 Z=0.54710000 -1: X=0.31420000 Y=0.80340000 Z=0.45290000 -1: X=0.45290000 Y=0.18580000 Z=0.30340000 -1: X=0.54710000 Y=0.81420000 Z=0.69660000 -1: X=0.81420000 Y=0.80340000 Z=0.04710000 -1: X=0.18580000 Y=0.19660000 Z=0.95290000 -1: X=0.04710000 Y=0.81420000 Z=0.80340000 -1: X=0.95290000 Y=0.18580000 Z=0.19660000 -1: X=0.95290000 Y=0.31420000 Z=0.69660000 -1: X=0.04710000 Y=0.68580000 Z=0.30340000 -1: X=0.54710000 Y=0.68580000 Z=0.19660000 -1: X=0.45290000 Y=0.31420000 Z=0.80340000 -1: X=0.30340000 Y=0.45290000 Z=0.18580000 -1: X=0.69660000 Y=0.54710000 Z=0.81420000 -1: X=0.19660000 Y=0.54710000 Z=0.68580000 -1: X=0.80340000 Y=0.45290000 Z=0.31420000 -1: X=0.80340000 Y=0.04710000 Z=0.81420000 -1: X=0.19660000 Y=0.95290000 Z=0.18580000 -1: X=0.69660000 Y=0.95290000 Z=0.31420000 -1: X=0.30340000 Y=0.04710000 Z=0.68580000 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=0.14720000 Y=0.14720000 Z=0.14720000 MULT= 8 ISPLIT= 4 -2: X=0.85280000 Y=0.85280000 Z=0.85280000 -2: X=0.35280000 Y=0.85280000 Z=0.64720000 -2: X=0.64720000 Y=0.14720000 Z=0.35280000 -2: X=0.64720000 Y=0.35280000 Z=0.85280000 -2: X=0.35280000 Y=0.64720000 Z=0.14720000 -2: X=0.85280000 Y=0.64720000 Z=0.35280000 -2: X=0.14720000 Y=0.35280000 Z=0.64720000 Sb NPT= 781 R0=.000010000 RMT= 2.42 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 -3: X=0.27050000 Y=0.27050000 Z=0.27050000 MULT= 8 ISPLIT= 4 -3: X=0.72950000 Y=0.72950000 Z=0.72950000 -3: X=0.22950000 Y=0.72950000 Z=0.77050000 -3: X=0.77050000 Y=0.27050000 Z=0.22950000 -3: X=0.77050000 Y=0.22950000 Z=0.72950000 -3: X=0.22950000 Y=0.77050000 Z=0.27050000 -3: X=0.72950000 Y=0.77050000 Z=0.22950000 -3: X=0.27050000 Y=0.22950000 Z=0.77050000 Sb NPT= 781 R0=.000010000 RMT= 2.42 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=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -4: X=0.00000000 Y=0.50000000 Z=0.00000000 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 -4: X=0.50000000 Y=0.00000000 Z=0.00000000 Sb NPT= 781 R0=.000010000 RMT= 2.42 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=0.04580000 Y=0.44870000 Z=0.20540000 MULT=24 ISPLIT= 8 -5: X=0.95420000 Y=0.55130000 Z=0.79460000 -5: X=0.45420000 Y=0.55130000 Z=0.70540000 -5: X=0.54580000 Y=0.44870000 Z=0.29460000 -5: X=0.54580000 Y=0.05130000 Z=0.79460000 -5: X=0.45420000 Y=0.94870000 Z=0.20540000 -5: X=0.20540000 Y=0.04580000 Z=0.44870000 -5: X=0.79460000 Y=0.95420000 Z=0.55130000 -5: X=0.95420000 Y=0.94870000 Z=0.29460000 -5: X=0.04580000 Y=0.05130000 Z=0.70540000 -5: X=0.29460000 Y=0.95420000 Z=0.94870000 -5: X=0.70540000 Y=0.04580000 Z=0.05130000 -5: X=0.70540000 Y=0.45420000 Z=0.55130000 -5: X=0.29460000 Y=0.54580000 Z=0.44870000 -5: X=0.79460000 Y=0.54580000 Z=0.05130000 -5: X=0.20540000 Y=0.45420000 Z=0.94870000 -5: X=0.44870000 Y=0.20540000 Z=0.04580000 -5: X=0.55130000 Y=0.79460000 Z=0.95420000 -5: X=0.05130000 Y=0.79460000 Z=0.54580000 -5: X=0.94870000 Y=0.20540000 Z=0.45420000 -5: X=0.94870000 Y=0.29460000 Z=0.95420000 -5: X=0.05130000 Y=0.70540000 Z=0.04580000 -5: X=0.55130000 Y=0.70540000 Z=0.45420000 -5: X=0.44870000 Y=0.29460000 Z=0.54580000 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