P LATTICE,NONEQUIV.ATOMS 4 205 Pa-3 MODE OF CALC=RELA unit=bohr 23.768975 23.768975 23.768975 90.000000 90.000000 90.000000 ATOM -1: X=0.04374000 Y=0.35394000 Z=0.06042000 MULT=24 ISPLIT= 8 -1: X=0.95626000 Y=0.64606000 Z=0.93958000 -1: X=0.45626000 Y=0.64606000 Z=0.56042000 -1: X=0.54374000 Y=0.35394000 Z=0.43958000 -1: X=0.54374000 Y=0.14606000 Z=0.93958000 -1: X=0.45626000 Y=0.85394000 Z=0.06042000 -1: X=0.06042000 Y=0.04374000 Z=0.35394000 -1: X=0.93958000 Y=0.95626000 Z=0.64606000 -1: X=0.95626000 Y=0.85394000 Z=0.43958000 -1: X=0.04374000 Y=0.14606000 Z=0.56042000 -1: X=0.43958000 Y=0.95626000 Z=0.85394000 -1: X=0.56042000 Y=0.04374000 Z=0.14606000 -1: X=0.56042000 Y=0.45626000 Z=0.64606000 -1: X=0.43958000 Y=0.54374000 Z=0.35394000 -1: X=0.93958000 Y=0.54374000 Z=0.14606000 -1: X=0.06042000 Y=0.45626000 Z=0.85394000 -1: X=0.35394000 Y=0.06042000 Z=0.04374000 -1: X=0.64606000 Y=0.93958000 Z=0.95626000 -1: X=0.14606000 Y=0.93958000 Z=0.54374000 -1: X=0.85394000 Y=0.06042000 Z=0.45626000 -1: X=0.85394000 Y=0.43958000 Z=0.95626000 -1: X=0.14606000 Y=0.56042000 Z=0.04374000 -1: X=0.64606000 Y=0.56042000 Z=0.45626000 -1: X=0.35394000 Y=0.43958000 Z=0.54374000 Nb NPT= 781 R0=.000010000 RMT= 2.40 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12864000 Y=0.12864000 Z=0.12864000 MULT= 8 ISPLIT= 4 -2: X=0.87136000 Y=0.87136000 Z=0.87136000 -2: X=0.37136000 Y=0.87136000 Z=0.62864000 -2: X=0.62864000 Y=0.12864000 Z=0.37136000 -2: X=0.62864000 Y=0.37136000 Z=0.87136000 -2: X=0.37136000 Y=0.62864000 Z=0.12864000 -2: X=0.87136000 Y=0.62864000 Z=0.37136000 -2: X=0.12864000 Y=0.37136000 Z=0.62864000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.12407000 Y=0.22080000 Z=0.39933000 MULT=24 ISPLIT= 8 -3: X=0.87593000 Y=0.77920000 Z=0.60067000 -3: X=0.37593000 Y=0.77920000 Z=0.89933000 -3: X=0.62407000 Y=0.22080000 Z=0.10067000 -3: X=0.62407000 Y=0.27920000 Z=0.60067000 -3: X=0.37593000 Y=0.72080000 Z=0.39933000 -3: X=0.39933000 Y=0.12407000 Z=0.22080000 -3: X=0.60067000 Y=0.87593000 Z=0.77920000 -3: X=0.87593000 Y=0.72080000 Z=0.10067000 -3: X=0.12407000 Y=0.27920000 Z=0.89933000 -3: X=0.10067000 Y=0.87593000 Z=0.72080000 -3: X=0.89933000 Y=0.12407000 Z=0.27920000 -3: X=0.89933000 Y=0.37593000 Z=0.77920000 -3: X=0.10067000 Y=0.62407000 Z=0.22080000 -3: X=0.60067000 Y=0.62407000 Z=0.27920000 -3: X=0.39933000 Y=0.37593000 Z=0.72080000 -3: X=0.22080000 Y=0.39933000 Z=0.12407000 -3: X=0.77920000 Y=0.60067000 Z=0.87593000 -3: X=0.27920000 Y=0.60067000 Z=0.62407000 -3: X=0.72080000 Y=0.39933000 Z=0.37593000 -3: X=0.72080000 Y=0.10067000 Z=0.87593000 -3: X=0.27920000 Y=0.89933000 Z=0.12407000 -3: X=0.77920000 Y=0.89933000 Z=0.37593000 -3: X=0.22080000 Y=0.10067000 Z=0.62407000 Cl NPT= 781 R0=.000100000 RMT= 2.17 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25462000 Y=0.47898000 Z=0.37988000 MULT=24 ISPLIT= 8 -4: X=0.74538000 Y=0.52102000 Z=0.62012000 -4: X=0.24538000 Y=0.52102000 Z=0.87988000 -4: X=0.75462000 Y=0.47898000 Z=0.12012000 -4: X=0.75462000 Y=0.02102000 Z=0.62012000 -4: X=0.24538000 Y=0.97898000 Z=0.37988000 -4: X=0.37988000 Y=0.25462000 Z=0.47898000 -4: X=0.62012000 Y=0.74538000 Z=0.52102000 -4: X=0.74538000 Y=0.97898000 Z=0.12012000 -4: X=0.25462000 Y=0.02102000 Z=0.87988000 -4: X=0.12012000 Y=0.74538000 Z=0.97898000 -4: X=0.87988000 Y=0.25462000 Z=0.02102000 -4: X=0.87988000 Y=0.24538000 Z=0.52102000 -4: X=0.12012000 Y=0.75462000 Z=0.47898000 -4: X=0.62012000 Y=0.75462000 Z=0.02102000 -4: X=0.37988000 Y=0.24538000 Z=0.97898000 -4: X=0.47898000 Y=0.37988000 Z=0.25462000 -4: X=0.52102000 Y=0.62012000 Z=0.74538000 -4: X=0.02102000 Y=0.62012000 Z=0.75462000 -4: X=0.97898000 Y=0.37988000 Z=0.24538000 -4: X=0.97898000 Y=0.12012000 Z=0.74538000 -4: X=0.02102000 Y=0.87988000 Z=0.25462000 -4: X=0.52102000 Y=0.87988000 Z=0.24538000 -4: X=0.47898000 Y=0.12012000 Z=0.75462000 Cl NPT= 781 R0=.000100000 RMT= 2.17 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000