P LATTICE,NONEQUIV.ATOMS 9 61 Pbca MODE OF CALC=RELA unit=bohr 14.782572 31.770076 32.690372 90.000000 90.000000 90.000000 ATOM -1: X=0.12711000 Y=0.43224000 Z=0.19593000 MULT= 8 ISPLIT= 8 -1: X=0.87289000 Y=0.56776000 Z=0.80407000 -1: X=0.62711000 Y=0.43224000 Z=0.30407000 -1: X=0.37289000 Y=0.56776000 Z=0.69593000 -1: X=0.37289000 Y=0.93224000 Z=0.19593000 -1: X=0.62711000 Y=0.06776000 Z=0.80407000 -1: X=0.87289000 Y=0.93224000 Z=0.30407000 -1: X=0.12711000 Y=0.06776000 Z=0.69593000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.39873000 Y=0.20129000 Z=0.14802000 MULT= 8 ISPLIT= 8 -2: X=0.60127000 Y=0.79871000 Z=0.85198000 -2: X=0.89873000 Y=0.20129000 Z=0.35198000 -2: X=0.10127000 Y=0.79871000 Z=0.64802000 -2: X=0.10127000 Y=0.70129000 Z=0.14802000 -2: X=0.89873000 Y=0.29871000 Z=0.85198000 -2: X=0.60127000 Y=0.70129000 Z=0.35198000 -2: X=0.39873000 Y=0.29871000 Z=0.64802000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.39021000 Y=0.09650000 Z=0.41518000 MULT= 8 ISPLIT= 8 -3: X=0.60979000 Y=0.90350000 Z=0.58482000 -3: X=0.89021000 Y=0.09650000 Z=0.08482000 -3: X=0.10979000 Y=0.90350000 Z=0.91518000 -3: X=0.10979000 Y=0.59650000 Z=0.41518000 -3: X=0.89021000 Y=0.40350000 Z=0.58482000 -3: X=0.60979000 Y=0.59650000 Z=0.08482000 -3: X=0.39021000 Y=0.40350000 Z=0.91518000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.31150000 Y=0.35630000 Z=0.42844000 MULT= 8 ISPLIT= 8 -4: X=0.68850000 Y=0.64370000 Z=0.57156000 -4: X=0.81150000 Y=0.35630000 Z=0.07156000 -4: X=0.18850000 Y=0.64370000 Z=0.92844000 -4: X=0.18850000 Y=0.85630000 Z=0.42844000 -4: X=0.81150000 Y=0.14370000 Z=0.57156000 -4: X=0.68850000 Y=0.85630000 Z=0.07156000 -4: X=0.31150000 Y=0.14370000 Z=0.92844000 Pd NPT= 781 R0=.000010000 RMT= 2.33 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.08380000 Y=0.29811000 Z=0.02614000 MULT= 8 ISPLIT= 8 -5: X=0.91620000 Y=0.70189000 Z=0.97386000 -5: X=0.58380000 Y=0.29811000 Z=0.47386000 -5: X=0.41620000 Y=0.70189000 Z=0.52614000 -5: X=0.41620000 Y=0.79811000 Z=0.02614000 -5: X=0.58380000 Y=0.20189000 Z=0.97386000 -5: X=0.91620000 Y=0.79811000 Z=0.47386000 -5: X=0.08380000 Y=0.20189000 Z=0.52614000 Br NPT= 781 R0=.000050000 RMT= 2.21 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=0.29990000 Y=0.05204000 Z=0.03757000 MULT= 8 ISPLIT= 8 -6: X=0.70010000 Y=0.94796000 Z=0.96243000 -6: X=0.79990000 Y=0.05204000 Z=0.46243000 -6: X=0.20010000 Y=0.94796000 Z=0.53757000 -6: X=0.20010000 Y=0.55204000 Z=0.03757000 -6: X=0.79990000 Y=0.44796000 Z=0.96243000 -6: X=0.70010000 Y=0.55204000 Z=0.46243000 -6: X=0.29990000 Y=0.44796000 Z=0.53757000 Br NPT= 781 R0=.000050000 RMT= 2.21 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=0.32280000 Y=0.27225000 Z=0.31509000 MULT= 8 ISPLIT= 8 -7: X=0.67720000 Y=0.72775000 Z=0.68491000 -7: X=0.82280000 Y=0.27225000 Z=0.18491000 -7: X=0.17720000 Y=0.72775000 Z=0.81509000 -7: X=0.17720000 Y=0.77225000 Z=0.31509000 -7: X=0.82280000 Y=0.22775000 Z=0.68491000 -7: X=0.67720000 Y=0.77225000 Z=0.18491000 -7: X=0.32280000 Y=0.22775000 Z=0.81509000 Br NPT= 781 R0=.000050000 RMT= 2.21 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 -8: X=0.03350000 Y=0.40464000 Z=0.38470000 MULT= 8 ISPLIT= 8 -8: X=0.96650000 Y=0.59536000 Z=0.61530000 -8: X=0.53350000 Y=0.40464000 Z=0.11530000 -8: X=0.46650000 Y=0.59536000 Z=0.88470000 -8: X=0.46650000 Y=0.90464000 Z=0.38470000 -8: X=0.53350000 Y=0.09536000 Z=0.61530000 -8: X=0.96650000 Y=0.90464000 Z=0.11530000 -8: X=0.03350000 Y=0.09536000 Z=0.88470000 Br NPT= 781 R0=.000050000 RMT= 2.21 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=0.12950000 Y=0.07022000 Z=0.26081000 MULT= 8 ISPLIT= 8 -9: X=0.87050000 Y=0.92978000 Z=0.73919000 -9: X=0.62950000 Y=0.07022000 Z=0.23919000 -9: X=0.37050000 Y=0.92978000 Z=0.76081000 -9: X=0.37050000 Y=0.57022000 Z=0.26081000 -9: X=0.62950000 Y=0.42978000 Z=0.73919000 -9: X=0.87050000 Y=0.57022000 Z=0.23919000 -9: X=0.12950000 Y=0.42978000 Z=0.76081000 Br NPT= 781 R0=.000050000 RMT= 2.21 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000