P LATTICE,NONEQUIV.ATOMS 5 205 Pa-3 MODE OF CALC=RELA unit=bohr 23.963617 23.963617 23.963617 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 -1: 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 -2: X=0.17340000 Y=0.31610000 Z=0.43010000 MULT=24 ISPLIT= 8 -2: X=0.82660000 Y=0.68390000 Z=0.56990000 -2: X=0.32660000 Y=0.68390000 Z=0.93010000 -2: X=0.67340000 Y=0.31610000 Z=0.06990000 -2: X=0.67340000 Y=0.18390000 Z=0.56990000 -2: X=0.32660000 Y=0.81610000 Z=0.43010000 -2: X=0.43010000 Y=0.17340000 Z=0.31610000 -2: X=0.56990000 Y=0.82660000 Z=0.68390000 -2: X=0.82660000 Y=0.81610000 Z=0.06990000 -2: X=0.17340000 Y=0.18390000 Z=0.93010000 -2: X=0.06990000 Y=0.82660000 Z=0.81610000 -2: X=0.93010000 Y=0.17340000 Z=0.18390000 -2: X=0.93010000 Y=0.32660000 Z=0.68390000 -2: X=0.06990000 Y=0.67340000 Z=0.31610000 -2: X=0.56990000 Y=0.67340000 Z=0.18390000 -2: X=0.43010000 Y=0.32660000 Z=0.81610000 -2: X=0.31610000 Y=0.43010000 Z=0.17340000 -2: X=0.68390000 Y=0.56990000 Z=0.82660000 -2: X=0.18390000 Y=0.56990000 Z=0.67340000 -2: X=0.81610000 Y=0.43010000 Z=0.32660000 -2: X=0.81610000 Y=0.06990000 Z=0.82660000 -2: X=0.18390000 Y=0.93010000 Z=0.17340000 -2: X=0.68390000 Y=0.93010000 Z=0.32660000 -2: X=0.31610000 Y=0.06990000 Z=0.67340000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.45 Z: 35.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.17180000 Y=0.17180000 Z=0.17180000 MULT= 8 ISPLIT= 4 -4: X=0.82820000 Y=0.82820000 Z=0.82820000 -4: X=0.32820000 Y=0.82820000 Z=0.67180000 -4: X=0.67180000 Y=0.17180000 Z=0.32820000 -4: X=0.67180000 Y=0.32820000 Z=0.82820000 -4: X=0.32820000 Y=0.67180000 Z=0.17180000 -4: X=0.82820000 Y=0.67180000 Z=0.32820000 -4: X=0.17180000 Y=0.32820000 Z=0.67180000 Br NPT= 781 R0=.000050000 RMT= 2.45 Z: 35.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.04530000 Y=0.44680000 Z=0.19940000 MULT=24 ISPLIT= 8 -5: X=0.95470000 Y=0.55320000 Z=0.80060000 -5: X=0.45470000 Y=0.55320000 Z=0.69940000 -5: X=0.54530000 Y=0.44680000 Z=0.30060000 -5: X=0.54530000 Y=0.05320000 Z=0.80060000 -5: X=0.45470000 Y=0.94680000 Z=0.19940000 -5: X=0.19940000 Y=0.04530000 Z=0.44680000 -5: X=0.80060000 Y=0.95470000 Z=0.55320000 -5: X=0.95470000 Y=0.94680000 Z=0.30060000 -5: X=0.04530000 Y=0.05320000 Z=0.69940000 -5: X=0.30060000 Y=0.95470000 Z=0.94680000 -5: X=0.69940000 Y=0.04530000 Z=0.05320000 -5: X=0.69940000 Y=0.45470000 Z=0.55320000 -5: X=0.30060000 Y=0.54530000 Z=0.44680000 -5: X=0.80060000 Y=0.54530000 Z=0.05320000 -5: X=0.19940000 Y=0.45470000 Z=0.94680000 -5: X=0.44680000 Y=0.19940000 Z=0.04530000 -5: X=0.55320000 Y=0.80060000 Z=0.95470000 -5: X=0.05320000 Y=0.80060000 Z=0.54530000 -5: X=0.94680000 Y=0.19940000 Z=0.45470000 -5: X=0.94680000 Y=0.30060000 Z=0.95470000 -5: X=0.05320000 Y=0.69940000 Z=0.04530000 -5: X=0.55320000 Y=0.69940000 Z=0.45470000 -5: X=0.44680000 Y=0.30060000 Z=0.54530000 Br NPT= 781 R0=.000050000 RMT= 2.45 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000