P LATTICE,NONEQUIV.ATOMS 3 205 Pa-3 MODE OF CALC=RELA unit=bohr 16.013539 16.013539 16.013539 90.000000 90.000000 90.000000 ATOM -1: X=0.07895000 Y=0.34407000 Z=0.15708000 MULT=24 ISPLIT= 8 -1: X=0.92105000 Y=0.65593000 Z=0.84292000 -1: X=0.42105000 Y=0.65593000 Z=0.65708000 -1: X=0.57895000 Y=0.34407000 Z=0.34292000 -1: X=0.57895000 Y=0.15593000 Z=0.84292000 -1: X=0.42105000 Y=0.84407000 Z=0.15708000 -1: X=0.15708000 Y=0.07895000 Z=0.34407000 -1: X=0.84292000 Y=0.92105000 Z=0.65593000 -1: X=0.92105000 Y=0.84407000 Z=0.34292000 -1: X=0.07895000 Y=0.15593000 Z=0.65708000 -1: X=0.34292000 Y=0.92105000 Z=0.84407000 -1: X=0.65708000 Y=0.07895000 Z=0.15593000 -1: X=0.65708000 Y=0.42105000 Z=0.65593000 -1: X=0.34292000 Y=0.57895000 Z=0.34407000 -1: X=0.84292000 Y=0.57895000 Z=0.15593000 -1: X=0.15708000 Y=0.42105000 Z=0.84407000 -1: X=0.34407000 Y=0.15708000 Z=0.07895000 -1: X=0.65593000 Y=0.84292000 Z=0.92105000 -1: X=0.15593000 Y=0.84292000 Z=0.57895000 -1: X=0.84407000 Y=0.15708000 Z=0.42105000 -1: X=0.84407000 Y=0.34292000 Z=0.92105000 -1: X=0.15593000 Y=0.65708000 Z=0.07895000 -1: X=0.65593000 Y=0.65708000 Z=0.42105000 -1: X=0.34407000 Y=0.34292000 Z=0.57895000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.30630000 Y=0.30630000 Z=0.30630000 MULT= 8 ISPLIT= 4 -3: X=0.69370000 Y=0.69370000 Z=0.69370000 -3: X=0.19370000 Y=0.69370000 Z=0.80630000 -3: X=0.80630000 Y=0.30630000 Z=0.19370000 -3: X=0.80630000 Y=0.19370000 Z=0.69370000 -3: X=0.19370000 Y=0.80630000 Z=0.30630000 -3: X=0.69370000 Y=0.80630000 Z=0.19370000 -3: X=0.30630000 Y=0.19370000 Z=0.80630000 P NPT= 781 R0=.000100000 RMT= 1.86 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503