P LATTICE,NONEQUIV.ATOMS 9 198 P213 MODE OF CALC=RELA unit=bohr 23.400479 23.400479 23.400479 90.000000 90.000000 90.000000 ATOM -1: X=0.01481000 Y=0.27543000 Z=0.21063000 MULT=12 ISPLIT= 8 -1: X=0.48519000 Y=0.72457000 Z=0.71063000 -1: X=0.51481000 Y=0.22457000 Z=0.78937000 -1: X=0.21063000 Y=0.01481000 Z=0.27543000 -1: X=0.98519000 Y=0.77543000 Z=0.28937000 -1: X=0.28937000 Y=0.98519000 Z=0.77543000 -1: X=0.71063000 Y=0.48519000 Z=0.72457000 -1: X=0.78937000 Y=0.51481000 Z=0.22457000 -1: X=0.27543000 Y=0.21063000 Z=0.01481000 -1: X=0.22457000 Y=0.78937000 Z=0.51481000 -1: X=0.77543000 Y=0.28937000 Z=0.98519000 -1: X=0.72457000 Y=0.71063000 Z=0.48519000 Hg NPT= 781 R0=.000005000 RMT= 2.49 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=0.26888000 Y=0.28011000 Z=0.51265000 MULT=12 ISPLIT= 8 -2: X=0.23112000 Y=0.71989000 Z=0.01265000 -2: X=0.76888000 Y=0.21989000 Z=0.48735000 -2: X=0.51265000 Y=0.26888000 Z=0.28011000 -2: X=0.73112000 Y=0.78011000 Z=0.98735000 -2: X=0.98735000 Y=0.73112000 Z=0.78011000 -2: X=0.01265000 Y=0.23112000 Z=0.71989000 -2: X=0.48735000 Y=0.76888000 Z=0.21989000 -2: X=0.28011000 Y=0.51265000 Z=0.26888000 -2: X=0.21989000 Y=0.48735000 Z=0.76888000 -2: X=0.78011000 Y=0.98735000 Z=0.73112000 -2: X=0.71989000 Y=0.01265000 Z=0.23112000 Hg NPT= 781 R0=.000005000 RMT= 2.49 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 -3: X=0.79410000 Y=0.79410000 Z=0.79410000 MULT= 4 ISPLIT= 4 -3: X=0.70590000 Y=0.20590000 Z=0.29410000 -3: X=0.29410000 Y=0.70590000 Z=0.20590000 -3: X=0.20590000 Y=0.29410000 Z=0.70590000 As NPT= 781 R0=.000050000 RMT= 2.25 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.20640000 Y=0.20640000 Z=0.20640000 MULT= 4 ISPLIT= 4 -4: X=0.29360000 Y=0.79360000 Z=0.70640000 -4: X=0.70640000 Y=0.29360000 Z=0.79360000 -4: X=0.79360000 Y=0.70640000 Z=0.29360000 As NPT= 781 R0=.000050000 RMT= 2.25 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.31900000 Y=0.31900000 Z=0.31900000 MULT= 4 ISPLIT= 4 -5: X=0.18100000 Y=0.68100000 Z=0.81900000 -5: X=0.81900000 Y=0.18100000 Z=0.68100000 -5: X=0.68100000 Y=0.81900000 Z=0.18100000 As NPT= 781 R0=.000050000 RMT= 2.25 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.68240000 Y=0.68240000 Z=0.68240000 MULT= 4 ISPLIT= 4 -6: X=0.81760000 Y=0.31760000 Z=0.18240000 -6: X=0.18240000 Y=0.81760000 Z=0.31760000 -6: X=0.31760000 Y=0.18240000 Z=0.81760000 As NPT= 781 R0=.000050000 RMT= 2.25 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -7: X=0.02440000 Y=0.02440000 Z=0.02440000 MULT= 4 ISPLIT= 4 -7: X=0.47560000 Y=0.97560000 Z=0.52440000 -7: X=0.52440000 Y=0.47560000 Z=0.97560000 -7: X=0.97560000 Y=0.52440000 Z=0.47560000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -8: X=0.04990000 Y=0.51900000 Z=0.21590000 MULT=12 ISPLIT= 8 -8: X=0.45010000 Y=0.48100000 Z=0.71590000 -8: X=0.54990000 Y=0.98100000 Z=0.78410000 -8: X=0.21590000 Y=0.04990000 Z=0.51900000 -8: X=0.95010000 Y=0.01900000 Z=0.28410000 -8: X=0.28410000 Y=0.95010000 Z=0.01900000 -8: X=0.71590000 Y=0.45010000 Z=0.48100000 -8: X=0.78410000 Y=0.54990000 Z=0.98100000 -8: X=0.51900000 Y=0.21590000 Z=0.04990000 -8: X=0.98100000 Y=0.78410000 Z=0.54990000 -8: X=0.01900000 Y=0.28410000 Z=0.95010000 -8: X=0.48100000 Y=0.71590000 Z=0.45010000 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 -9: X=0.00930000 Y=0.30410000 Z=0.45510000 MULT=12 ISPLIT= 8 -9: X=0.49070000 Y=0.69590000 Z=0.95510000 -9: X=0.50930000 Y=0.19590000 Z=0.54490000 -9: X=0.45510000 Y=0.00930000 Z=0.30410000 -9: X=0.99070000 Y=0.80410000 Z=0.04490000 -9: X=0.04490000 Y=0.99070000 Z=0.80410000 -9: X=0.95510000 Y=0.49070000 Z=0.69590000 -9: X=0.54490000 Y=0.50930000 Z=0.19590000 -9: X=0.30410000 Y=0.45510000 Z=0.00930000 -9: X=0.19590000 Y=0.54490000 Z=0.50930000 -9: X=0.80410000 Y=0.04490000 Z=0.99070000 -9: X=0.69590000 Y=0.95510000 Z=0.49070000 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