P LATTICE,NONEQUIV.ATOMS 5 205 Pa-3 MODE OF CALC=RELA unit=bohr 23.333393 23.333393 23.333393 90.000000 90.000000 90.000000 ATOM -1: X=0.40024000 Y=0.40024000 Z=0.40024000 MULT= 8 ISPLIT= 4 -1: X=0.59976000 Y=0.59976000 Z=0.59976000 -1: X=0.09976000 Y=0.59976000 Z=0.90024000 -1: X=0.90024000 Y=0.40024000 Z=0.09976000 -1: X=0.90024000 Y=0.09976000 Z=0.59976000 -1: X=0.09976000 Y=0.90024000 Z=0.40024000 -1: X=0.59976000 Y=0.90024000 Z=0.09976000 -1: X=0.40024000 Y=0.09976000 Z=0.90024000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.27108000 Y=0.27108000 Z=0.27108000 MULT= 8 ISPLIT= 4 -2: X=0.72892000 Y=0.72892000 Z=0.72892000 -2: X=0.22892000 Y=0.72892000 Z=0.77108000 -2: X=0.77108000 Y=0.27108000 Z=0.22892000 -2: X=0.77108000 Y=0.22892000 Z=0.72892000 -2: X=0.22892000 Y=0.77108000 Z=0.27108000 -2: X=0.72892000 Y=0.77108000 Z=0.22892000 -2: X=0.27108000 Y=0.22892000 Z=0.77108000 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 -3: X=0.02634000 Y=0.06660000 Z=0.26915000 MULT=24 ISPLIT= 8 -3: X=0.97366000 Y=0.93340000 Z=0.73085000 -3: X=0.47366000 Y=0.93340000 Z=0.76915000 -3: X=0.52634000 Y=0.06660000 Z=0.23085000 -3: X=0.52634000 Y=0.43340000 Z=0.73085000 -3: X=0.47366000 Y=0.56660000 Z=0.26915000 -3: X=0.26915000 Y=0.02634000 Z=0.06660000 -3: X=0.73085000 Y=0.97366000 Z=0.93340000 -3: X=0.97366000 Y=0.56660000 Z=0.23085000 -3: X=0.02634000 Y=0.43340000 Z=0.76915000 -3: X=0.23085000 Y=0.97366000 Z=0.56660000 -3: X=0.76915000 Y=0.02634000 Z=0.43340000 -3: X=0.76915000 Y=0.47366000 Z=0.93340000 -3: X=0.23085000 Y=0.52634000 Z=0.06660000 -3: X=0.73085000 Y=0.52634000 Z=0.43340000 -3: X=0.26915000 Y=0.47366000 Z=0.56660000 -3: X=0.06660000 Y=0.26915000 Z=0.02634000 -3: X=0.93340000 Y=0.73085000 Z=0.97366000 -3: X=0.43340000 Y=0.73085000 Z=0.52634000 -3: X=0.56660000 Y=0.26915000 Z=0.47366000 -3: X=0.56660000 Y=0.23085000 Z=0.97366000 -3: X=0.43340000 Y=0.76915000 Z=0.02634000 -3: X=0.93340000 Y=0.76915000 Z=0.47366000 -3: X=0.06660000 Y=0.23085000 Z=0.52634000 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 -4: X=0.07240000 Y=0.25878000 Z=0.32346000 MULT=24 ISPLIT= 8 -4: X=0.92760000 Y=0.74122000 Z=0.67654000 -4: X=0.42760000 Y=0.74122000 Z=0.82346000 -4: X=0.57240000 Y=0.25878000 Z=0.17654000 -4: X=0.57240000 Y=0.24122000 Z=0.67654000 -4: X=0.42760000 Y=0.75878000 Z=0.32346000 -4: X=0.32346000 Y=0.07240000 Z=0.25878000 -4: X=0.67654000 Y=0.92760000 Z=0.74122000 -4: X=0.92760000 Y=0.75878000 Z=0.17654000 -4: X=0.07240000 Y=0.24122000 Z=0.82346000 -4: X=0.17654000 Y=0.92760000 Z=0.75878000 -4: X=0.82346000 Y=0.07240000 Z=0.24122000 -4: X=0.82346000 Y=0.42760000 Z=0.74122000 -4: X=0.17654000 Y=0.57240000 Z=0.25878000 -4: X=0.67654000 Y=0.57240000 Z=0.24122000 -4: X=0.32346000 Y=0.42760000 Z=0.75878000 -4: X=0.25878000 Y=0.32346000 Z=0.07240000 -4: X=0.74122000 Y=0.67654000 Z=0.92760000 -4: X=0.24122000 Y=0.67654000 Z=0.57240000 -4: X=0.75878000 Y=0.32346000 Z=0.42760000 -4: X=0.75878000 Y=0.17654000 Z=0.92760000 -4: X=0.24122000 Y=0.82346000 Z=0.07240000 -4: X=0.74122000 Y=0.82346000 Z=0.42760000 -4: X=0.25878000 Y=0.17654000 Z=0.57240000 S NPT= 781 R0=.000100000 RMT= 2.09 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.07453000 Y=0.07453000 Z=0.07453000 MULT= 8 ISPLIT= 4 -5: X=0.92547000 Y=0.92547000 Z=0.92547000 -5: X=0.42547000 Y=0.92547000 Z=0.57453000 -5: X=0.57453000 Y=0.07453000 Z=0.42547000 -5: X=0.57453000 Y=0.42547000 Z=0.92547000 -5: X=0.42547000 Y=0.57453000 Z=0.07453000 -5: X=0.92547000 Y=0.57453000 Z=0.42547000 -5: X=0.07453000 Y=0.42547000 Z=0.57453000 S NPT= 781 R0=.000100000 RMT= 2.09 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503