P LATTICE,NONEQUIV.ATOMS 10 205 Pa-3 MODE OF CALC=RELA unit=bohr 25.945940 25.945940 25.945940 90.000000 90.000000 90.000000 ATOM -1: X=0.03200000 Y=0.39900000 Z=0.22900000 MULT=24 ISPLIT= 8 -1: X=0.96800000 Y=0.60100000 Z=0.77100000 -1: X=0.46800000 Y=0.60100000 Z=0.72900000 -1: X=0.53200000 Y=0.39900000 Z=0.27100000 -1: X=0.53200000 Y=0.10100000 Z=0.77100000 -1: X=0.46800000 Y=0.89900000 Z=0.22900000 -1: X=0.22900000 Y=0.03200000 Z=0.39900000 -1: X=0.77100000 Y=0.96800000 Z=0.60100000 -1: X=0.96800000 Y=0.89900000 Z=0.27100000 -1: X=0.03200000 Y=0.10100000 Z=0.72900000 -1: X=0.27100000 Y=0.96800000 Z=0.89900000 -1: X=0.72900000 Y=0.03200000 Z=0.10100000 -1: X=0.72900000 Y=0.46800000 Z=0.60100000 -1: X=0.27100000 Y=0.53200000 Z=0.39900000 -1: X=0.77100000 Y=0.53200000 Z=0.10100000 -1: X=0.22900000 Y=0.46800000 Z=0.89900000 -1: X=0.39900000 Y=0.22900000 Z=0.03200000 -1: X=0.60100000 Y=0.77100000 Z=0.96800000 -1: X=0.10100000 Y=0.77100000 Z=0.53200000 -1: X=0.89900000 Y=0.22900000 Z=0.46800000 -1: X=0.89900000 Y=0.27100000 Z=0.96800000 -1: X=0.10100000 Y=0.72900000 Z=0.03200000 -1: X=0.60100000 Y=0.72900000 Z=0.46800000 -1: X=0.39900000 Y=0.27100000 Z=0.53200000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.05400000 Y=0.49400000 Z=0.24700000 MULT=24 ISPLIT= 8 -2: X=0.94600000 Y=0.50600000 Z=0.75300000 -2: X=0.44600000 Y=0.50600000 Z=0.74700000 -2: X=0.55400000 Y=0.49400000 Z=0.25300000 -2: X=0.55400000 Y=0.00600000 Z=0.75300000 -2: X=0.44600000 Y=0.99400000 Z=0.24700000 -2: X=0.24700000 Y=0.05400000 Z=0.49400000 -2: X=0.75300000 Y=0.94600000 Z=0.50600000 -2: X=0.94600000 Y=0.99400000 Z=0.25300000 -2: X=0.05400000 Y=0.00600000 Z=0.74700000 -2: X=0.25300000 Y=0.94600000 Z=0.99400000 -2: X=0.74700000 Y=0.05400000 Z=0.00600000 -2: X=0.74700000 Y=0.44600000 Z=0.50600000 -2: X=0.25300000 Y=0.55400000 Z=0.49400000 -2: X=0.75300000 Y=0.55400000 Z=0.00600000 -2: X=0.24700000 Y=0.44600000 Z=0.99400000 -2: X=0.49400000 Y=0.24700000 Z=0.05400000 -2: X=0.50600000 Y=0.75300000 Z=0.94600000 -2: X=0.00600000 Y=0.75300000 Z=0.55400000 -2: X=0.99400000 Y=0.24700000 Z=0.44600000 -2: X=0.99400000 Y=0.25300000 Z=0.94600000 -2: X=0.00600000 Y=0.74700000 Z=0.05400000 -2: X=0.50600000 Y=0.74700000 Z=0.44600000 -2: X=0.49400000 Y=0.25300000 Z=0.55400000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.29400000 Y=0.43500000 Z=0.37100000 MULT=24 ISPLIT= 8 -3: X=0.70600000 Y=0.56500000 Z=0.62900000 -3: X=0.20600000 Y=0.56500000 Z=0.87100000 -3: X=0.79400000 Y=0.43500000 Z=0.12900000 -3: X=0.79400000 Y=0.06500000 Z=0.62900000 -3: X=0.20600000 Y=0.93500000 Z=0.37100000 -3: X=0.37100000 Y=0.29400000 Z=0.43500000 -3: X=0.62900000 Y=0.70600000 Z=0.56500000 -3: X=0.70600000 Y=0.93500000 Z=0.12900000 -3: X=0.29400000 Y=0.06500000 Z=0.87100000 -3: X=0.12900000 Y=0.70600000 Z=0.93500000 -3: X=0.87100000 Y=0.29400000 Z=0.06500000 -3: X=0.87100000 Y=0.20600000 Z=0.56500000 -3: X=0.12900000 Y=0.79400000 Z=0.43500000 -3: X=0.62900000 Y=0.79400000 Z=0.06500000 -3: X=0.37100000 Y=0.20600000 Z=0.93500000 -3: X=0.43500000 Y=0.37100000 Z=0.29400000 -3: X=0.56500000 Y=0.62900000 Z=0.70600000 -3: X=0.06500000 Y=0.62900000 Z=0.79400000 -3: X=0.93500000 Y=0.37100000 Z=0.20600000 -3: X=0.93500000 Y=0.12900000 Z=0.70600000 -3: X=0.06500000 Y=0.87100000 Z=0.29400000 -3: X=0.56500000 Y=0.87100000 Z=0.20600000 -3: X=0.43500000 Y=0.12900000 Z=0.79400000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03600000 Y=0.20700000 Z=0.36000000 MULT=24 ISPLIT= 8 -4: X=0.96400000 Y=0.79300000 Z=0.64000000 -4: X=0.46400000 Y=0.79300000 Z=0.86000000 -4: X=0.53600000 Y=0.20700000 Z=0.14000000 -4: X=0.53600000 Y=0.29300000 Z=0.64000000 -4: X=0.46400000 Y=0.70700000 Z=0.36000000 -4: X=0.36000000 Y=0.03600000 Z=0.20700000 -4: X=0.64000000 Y=0.96400000 Z=0.79300000 -4: X=0.96400000 Y=0.70700000 Z=0.14000000 -4: X=0.03600000 Y=0.29300000 Z=0.86000000 -4: X=0.14000000 Y=0.96400000 Z=0.70700000 -4: X=0.86000000 Y=0.03600000 Z=0.29300000 -4: X=0.86000000 Y=0.46400000 Z=0.79300000 -4: X=0.14000000 Y=0.53600000 Z=0.20700000 -4: X=0.64000000 Y=0.53600000 Z=0.29300000 -4: X=0.36000000 Y=0.46400000 Z=0.70700000 -4: X=0.20700000 Y=0.36000000 Z=0.03600000 -4: X=0.79300000 Y=0.64000000 Z=0.96400000 -4: X=0.29300000 Y=0.64000000 Z=0.53600000 -4: X=0.70700000 Y=0.36000000 Z=0.46400000 -4: X=0.70700000 Y=0.14000000 Z=0.96400000 -4: X=0.29300000 Y=0.86000000 Z=0.03600000 -4: X=0.79300000 Y=0.86000000 Z=0.46400000 -4: X=0.20700000 Y=0.14000000 Z=0.53600000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.09600000 Y=0.34100000 Z=0.17100000 MULT=24 ISPLIT= 8 -5: X=0.90400000 Y=0.65900000 Z=0.82900000 -5: X=0.40400000 Y=0.65900000 Z=0.67100000 -5: X=0.59600000 Y=0.34100000 Z=0.32900000 -5: X=0.59600000 Y=0.15900000 Z=0.82900000 -5: X=0.40400000 Y=0.84100000 Z=0.17100000 -5: X=0.17100000 Y=0.09600000 Z=0.34100000 -5: X=0.82900000 Y=0.90400000 Z=0.65900000 -5: X=0.90400000 Y=0.84100000 Z=0.32900000 -5: X=0.09600000 Y=0.15900000 Z=0.67100000 -5: X=0.32900000 Y=0.90400000 Z=0.84100000 -5: X=0.67100000 Y=0.09600000 Z=0.15900000 -5: X=0.67100000 Y=0.40400000 Z=0.65900000 -5: X=0.32900000 Y=0.59600000 Z=0.34100000 -5: X=0.82900000 Y=0.59600000 Z=0.15900000 -5: X=0.17100000 Y=0.40400000 Z=0.84100000 -5: X=0.34100000 Y=0.17100000 Z=0.09600000 -5: X=0.65900000 Y=0.82900000 Z=0.90400000 -5: X=0.15900000 Y=0.82900000 Z=0.59600000 -5: X=0.84100000 Y=0.17100000 Z=0.40400000 -5: X=0.84100000 Y=0.32900000 Z=0.90400000 -5: X=0.15900000 Y=0.67100000 Z=0.09600000 -5: X=0.65900000 Y=0.67100000 Z=0.40400000 -5: X=0.34100000 Y=0.32900000 Z=0.59600000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.03700000 Y=0.27600000 Z=0.11200000 MULT=24 ISPLIT= 8 -6: X=0.96300000 Y=0.72400000 Z=0.88800000 -6: X=0.46300000 Y=0.72400000 Z=0.61200000 -6: X=0.53700000 Y=0.27600000 Z=0.38800000 -6: X=0.53700000 Y=0.22400000 Z=0.88800000 -6: X=0.46300000 Y=0.77600000 Z=0.11200000 -6: X=0.11200000 Y=0.03700000 Z=0.27600000 -6: X=0.88800000 Y=0.96300000 Z=0.72400000 -6: X=0.96300000 Y=0.77600000 Z=0.38800000 -6: X=0.03700000 Y=0.22400000 Z=0.61200000 -6: X=0.38800000 Y=0.96300000 Z=0.77600000 -6: X=0.61200000 Y=0.03700000 Z=0.22400000 -6: X=0.61200000 Y=0.46300000 Z=0.72400000 -6: X=0.38800000 Y=0.53700000 Z=0.27600000 -6: X=0.88800000 Y=0.53700000 Z=0.22400000 -6: X=0.11200000 Y=0.46300000 Z=0.77600000 -6: X=0.27600000 Y=0.11200000 Z=0.03700000 -6: X=0.72400000 Y=0.88800000 Z=0.96300000 -6: X=0.22400000 Y=0.88800000 Z=0.53700000 -6: X=0.77600000 Y=0.11200000 Z=0.46300000 -6: X=0.77600000 Y=0.38800000 Z=0.96300000 -6: X=0.22400000 Y=0.61200000 Z=0.03700000 -6: X=0.72400000 Y=0.61200000 Z=0.46300000 -6: X=0.27600000 Y=0.38800000 Z=0.53700000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.01900000 Y=0.06400000 Z=0.25600000 MULT=24 ISPLIT= 8 -7: X=0.98100000 Y=0.93600000 Z=0.74400000 -7: X=0.48100000 Y=0.93600000 Z=0.75600000 -7: X=0.51900000 Y=0.06400000 Z=0.24400000 -7: X=0.51900000 Y=0.43600000 Z=0.74400000 -7: X=0.48100000 Y=0.56400000 Z=0.25600000 -7: X=0.25600000 Y=0.01900000 Z=0.06400000 -7: X=0.74400000 Y=0.98100000 Z=0.93600000 -7: X=0.98100000 Y=0.56400000 Z=0.24400000 -7: X=0.01900000 Y=0.43600000 Z=0.75600000 -7: X=0.24400000 Y=0.98100000 Z=0.56400000 -7: X=0.75600000 Y=0.01900000 Z=0.43600000 -7: X=0.75600000 Y=0.48100000 Z=0.93600000 -7: X=0.24400000 Y=0.51900000 Z=0.06400000 -7: X=0.74400000 Y=0.51900000 Z=0.43600000 -7: X=0.25600000 Y=0.48100000 Z=0.56400000 -7: X=0.06400000 Y=0.25600000 Z=0.01900000 -7: X=0.93600000 Y=0.74400000 Z=0.98100000 -7: X=0.43600000 Y=0.74400000 Z=0.51900000 -7: X=0.56400000 Y=0.25600000 Z=0.48100000 -7: X=0.56400000 Y=0.24400000 Z=0.98100000 -7: X=0.43600000 Y=0.75600000 Z=0.01900000 -7: X=0.93600000 Y=0.75600000 Z=0.48100000 -7: X=0.06400000 Y=0.24400000 Z=0.51900000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.29500000 Y=0.36500000 Z=0.43800000 MULT=24 ISPLIT= 8 -8: X=0.70500000 Y=0.63500000 Z=0.56200000 -8: X=0.20500000 Y=0.63500000 Z=0.93800000 -8: X=0.79500000 Y=0.36500000 Z=0.06200000 -8: X=0.79500000 Y=0.13500000 Z=0.56200000 -8: X=0.20500000 Y=0.86500000 Z=0.43800000 -8: X=0.43800000 Y=0.29500000 Z=0.36500000 -8: X=0.56200000 Y=0.70500000 Z=0.63500000 -8: X=0.70500000 Y=0.86500000 Z=0.06200000 -8: X=0.29500000 Y=0.13500000 Z=0.93800000 -8: X=0.06200000 Y=0.70500000 Z=0.86500000 -8: X=0.93800000 Y=0.29500000 Z=0.13500000 -8: X=0.93800000 Y=0.20500000 Z=0.63500000 -8: X=0.06200000 Y=0.79500000 Z=0.36500000 -8: X=0.56200000 Y=0.79500000 Z=0.13500000 -8: X=0.43800000 Y=0.20500000 Z=0.86500000 -8: X=0.36500000 Y=0.43800000 Z=0.29500000 -8: X=0.63500000 Y=0.56200000 Z=0.70500000 -8: X=0.13500000 Y=0.56200000 Z=0.79500000 -8: X=0.86500000 Y=0.43800000 Z=0.20500000 -8: X=0.86500000 Y=0.06200000 Z=0.70500000 -8: X=0.13500000 Y=0.93800000 Z=0.29500000 -8: X=0.63500000 Y=0.93800000 Z=0.20500000 -8: X=0.36500000 Y=0.06200000 Z=0.79500000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.15000000 Y=0.20200000 Z=0.48000000 MULT=24 ISPLIT= 8 -9: X=0.85000000 Y=0.79800000 Z=0.52000000 -9: X=0.35000000 Y=0.79800000 Z=0.98000000 -9: X=0.65000000 Y=0.20200000 Z=0.02000000 -9: X=0.65000000 Y=0.29800000 Z=0.52000000 -9: X=0.35000000 Y=0.70200000 Z=0.48000000 -9: X=0.48000000 Y=0.15000000 Z=0.20200000 -9: X=0.52000000 Y=0.85000000 Z=0.79800000 -9: X=0.85000000 Y=0.70200000 Z=0.02000000 -9: X=0.15000000 Y=0.29800000 Z=0.98000000 -9: X=0.02000000 Y=0.85000000 Z=0.70200000 -9: X=0.98000000 Y=0.15000000 Z=0.29800000 -9: X=0.98000000 Y=0.35000000 Z=0.79800000 -9: X=0.02000000 Y=0.65000000 Z=0.20200000 -9: X=0.52000000 Y=0.65000000 Z=0.29800000 -9: X=0.48000000 Y=0.35000000 Z=0.70200000 -9: X=0.20200000 Y=0.48000000 Z=0.15000000 -9: X=0.79800000 Y=0.52000000 Z=0.85000000 -9: X=0.29800000 Y=0.52000000 Z=0.65000000 -9: X=0.70200000 Y=0.48000000 Z=0.35000000 -9: X=0.70200000 Y=0.02000000 Z=0.85000000 -9: X=0.29800000 Y=0.98000000 Z=0.15000000 -9: X=0.79800000 Y=0.98000000 Z=0.35000000 -9: X=0.20200000 Y=0.02000000 Z=0.65000000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.13200000 Y=0.17900000 Z=0.38100000 MULT=24 ISPLIT= 8 -10: X=0.86800000 Y=0.82100000 Z=0.61900000 -10: X=0.36800000 Y=0.82100000 Z=0.88100000 -10: X=0.63200000 Y=0.17900000 Z=0.11900000 -10: X=0.63200000 Y=0.32100000 Z=0.61900000 -10: X=0.36800000 Y=0.67900000 Z=0.38100000 -10: X=0.38100000 Y=0.13200000 Z=0.17900000 -10: X=0.61900000 Y=0.86800000 Z=0.82100000 -10: X=0.86800000 Y=0.67900000 Z=0.11900000 -10: X=0.13200000 Y=0.32100000 Z=0.88100000 -10: X=0.11900000 Y=0.86800000 Z=0.67900000 -10: X=0.88100000 Y=0.13200000 Z=0.32100000 -10: X=0.88100000 Y=0.36800000 Z=0.82100000 -10: X=0.11900000 Y=0.63200000 Z=0.17900000 -10: X=0.61900000 Y=0.63200000 Z=0.32100000 -10: X=0.38100000 Y=0.36800000 Z=0.67900000 -10: X=0.17900000 Y=0.38100000 Z=0.13200000 -10: X=0.82100000 Y=0.61900000 Z=0.86800000 -10: X=0.32100000 Y=0.61900000 Z=0.63200000 -10: X=0.67900000 Y=0.38100000 Z=0.36800000 -10: X=0.67900000 Y=0.11900000 Z=0.86800000 -10: X=0.32100000 Y=0.88100000 Z=0.13200000 -10: X=0.82100000 Y=0.88100000 Z=0.36800000 -10: X=0.17900000 Y=0.11900000 Z=0.63200000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000