P LATTICE,NONEQUIV.ATOMS 2 205 Pa-3 MODE OF CALC=RELA unit=bohr 14.004760 14.004760 14.004760 90.000000 90.000000 90.000000 ATOM -1: X=0.35020000 Y=0.35020000 Z=0.35020000 MULT= 8 ISPLIT= 4 -1: X=0.64980000 Y=0.64980000 Z=0.64980000 -1: X=0.14980000 Y=0.64980000 Z=0.85020000 -1: X=0.85020000 Y=0.35020000 Z=0.14980000 -1: X=0.85020000 Y=0.14980000 Z=0.64980000 -1: X=0.14980000 Y=0.85020000 Z=0.35020000 -1: X=0.64980000 Y=0.85020000 Z=0.14980000 -1: X=0.35020000 Y=0.14980000 Z=0.85020000 Al NPT= 781 R0=.000100000 RMT= 2.30 Z: 13.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.14410000 Y=0.14410000 Z=0.14410000 MULT= 8 ISPLIT= 4 -2: X=0.85590000 Y=0.85590000 Z=0.85590000 -2: X=0.35590000 Y=0.85590000 Z=0.64410000 -2: X=0.64410000 Y=0.14410000 Z=0.35590000 -2: X=0.64410000 Y=0.35590000 Z=0.85590000 -2: X=0.35590000 Y=0.64410000 Z=0.14410000 -2: X=0.85590000 Y=0.64410000 Z=0.35590000 -2: X=0.14410000 Y=0.35590000 Z=0.64410000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503