P LATTICE,NONEQUIV.ATOMS 10 198 P213 MODE OF CALC=RELA unit=bohr 23.602679 23.602679 23.602679 90.000000 90.000000 90.000000 ATOM -1: X=0.28820000 Y=0.28820000 Z=0.28820000 MULT= 4 ISPLIT= 4 -1: X=0.21180000 Y=0.71180000 Z=0.78820000 -1: X=0.78820000 Y=0.21180000 Z=0.71180000 -1: X=0.71180000 Y=0.78820000 Z=0.21180000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.06962000 Y=0.17461000 Z=0.65269000 MULT=12 ISPLIT= 8 -2: X=0.43038000 Y=0.82539000 Z=0.15269000 -2: X=0.56962000 Y=0.32539000 Z=0.34731000 -2: X=0.65269000 Y=0.06962000 Z=0.17461000 -2: X=0.93038000 Y=0.67461000 Z=0.84731000 -2: X=0.84731000 Y=0.93038000 Z=0.67461000 -2: X=0.15269000 Y=0.43038000 Z=0.82539000 -2: X=0.34731000 Y=0.56962000 Z=0.32539000 -2: X=0.17461000 Y=0.65269000 Z=0.06962000 -2: X=0.32539000 Y=0.34731000 Z=0.56962000 -2: X=0.67461000 Y=0.84731000 Z=0.93038000 -2: X=0.82539000 Y=0.15269000 Z=0.43038000 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 -3: X=0.00169000 Y=0.25427000 Z=0.18051000 MULT=12 ISPLIT= 8 -3: X=0.49831000 Y=0.74573000 Z=0.68051000 -3: X=0.50169000 Y=0.24573000 Z=0.81949000 -3: X=0.18051000 Y=0.00169000 Z=0.25427000 -3: X=0.99831000 Y=0.75427000 Z=0.31949000 -3: X=0.31949000 Y=0.99831000 Z=0.75427000 -3: X=0.68051000 Y=0.49831000 Z=0.74573000 -3: X=0.81949000 Y=0.50169000 Z=0.24573000 -3: X=0.25427000 Y=0.18051000 Z=0.00169000 -3: X=0.24573000 Y=0.81949000 Z=0.50169000 -3: X=0.75427000 Y=0.31949000 Z=0.99831000 -3: X=0.74573000 Y=0.68051000 Z=0.49831000 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 -4: X=0.01125000 Y=0.01125000 Z=0.01125000 MULT= 4 ISPLIT= 4 -4: X=0.48875000 Y=0.98875000 Z=0.51125000 -4: X=0.51125000 Y=0.48875000 Z=0.98875000 -4: X=0.98875000 Y=0.51125000 Z=0.48875000 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 -5: X=0.06920000 Y=0.50670000 Z=0.22630000 MULT=12 ISPLIT= 8 -5: X=0.43080000 Y=0.49330000 Z=0.72630000 -5: X=0.56920000 Y=0.99330000 Z=0.77370000 -5: X=0.22630000 Y=0.06920000 Z=0.50670000 -5: X=0.93080000 Y=0.00670000 Z=0.27370000 -5: X=0.27370000 Y=0.93080000 Z=0.00670000 -5: X=0.72630000 Y=0.43080000 Z=0.49330000 -5: X=0.77370000 Y=0.56920000 Z=0.99330000 -5: X=0.50670000 Y=0.22630000 Z=0.06920000 -5: X=0.99330000 Y=0.77370000 Z=0.56920000 -5: X=0.00670000 Y=0.27370000 Z=0.93080000 -5: X=0.49330000 Y=0.72630000 Z=0.43080000 Br NPT= 781 R0=.000050000 RMT= 2.49 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=0.04610000 Y=0.30680000 Z=0.44000000 MULT=12 ISPLIT= 8 -6: X=0.45390000 Y=0.69320000 Z=0.94000000 -6: X=0.54610000 Y=0.19320000 Z=0.56000000 -6: X=0.44000000 Y=0.04610000 Z=0.30680000 -6: X=0.95390000 Y=0.80680000 Z=0.06000000 -6: X=0.06000000 Y=0.95390000 Z=0.80680000 -6: X=0.94000000 Y=0.45390000 Z=0.69320000 -6: X=0.56000000 Y=0.54610000 Z=0.19320000 -6: X=0.30680000 Y=0.44000000 Z=0.04610000 -6: X=0.19320000 Y=0.56000000 Z=0.54610000 -6: X=0.80680000 Y=0.06000000 Z=0.95390000 -6: X=0.69320000 Y=0.94000000 Z=0.45390000 Br NPT= 781 R0=.000050000 RMT= 2.49 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 -7: X=0.39760000 Y=0.39760000 Z=0.39760000 MULT= 4 ISPLIT= 4 -7: X=0.10240000 Y=0.60240000 Z=0.89760000 -7: X=0.89760000 Y=0.10240000 Z=0.60240000 -7: X=0.60240000 Y=0.89760000 Z=0.10240000 P NPT= 781 R0=.000100000 RMT= 1.89 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -8: X=0.17790000 Y=0.17790000 Z=0.17790000 MULT= 4 ISPLIT= 4 -8: X=0.32210000 Y=0.82210000 Z=0.67790000 -8: X=0.67790000 Y=0.32210000 Z=0.82210000 -8: X=0.82210000 Y=0.67790000 Z=0.32210000 P NPT= 781 R0=.000100000 RMT= 1.89 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -9: X=0.68110000 Y=0.68110000 Z=0.68110000 MULT= 4 ISPLIT= 4 -9: X=0.81890000 Y=0.31890000 Z=0.18110000 -9: X=0.18110000 Y=0.81890000 Z=0.31890000 -9: X=0.31890000 Y=0.18110000 Z=0.81890000 P NPT= 781 R0=.000100000 RMT= 1.89 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -10: X=0.78200000 Y=0.78200000 Z=0.78200000 MULT= 4 ISPLIT= 4 -10: X=0.71800000 Y=0.21800000 Z=0.28200000 -10: X=0.28200000 Y=0.71800000 Z=0.21800000 -10: X=0.21800000 Y=0.28200000 Z=0.71800000 P NPT= 781 R0=.000100000 RMT= 1.89 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503