P LATTICE,NONEQUIV.ATOMS 2 205 Pa-3 MODE OF CALC=RELA unit=bohr 13.080684 13.080684 13.080684 90.000000 90.000000 90.000000 ATOM -1: X=0.34470000 Y=0.34470000 Z=0.34470000 MULT= 8 ISPLIT= 4 -1: X=0.65530000 Y=0.65530000 Z=0.65530000 -1: X=0.15530000 Y=0.65530000 Z=0.84470000 -1: X=0.84470000 Y=0.34470000 Z=0.15530000 -1: X=0.84470000 Y=0.15530000 Z=0.65530000 -1: X=0.15530000 Y=0.84470000 Z=0.34470000 -1: X=0.65530000 Y=0.84470000 Z=0.15530000 -1: X=0.34470000 Y=0.15530000 Z=0.84470000 Ga NPT= 781 R0=.000050000 RMT= 2.23 Z: 31.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.14660000 Y=0.14660000 Z=0.14660000 MULT= 8 ISPLIT= 4 -2: X=0.85340000 Y=0.85340000 Z=0.85340000 -2: X=0.35340000 Y=0.85340000 Z=0.64660000 -2: X=0.64660000 Y=0.14660000 Z=0.35340000 -2: X=0.64660000 Y=0.35340000 Z=0.85340000 -2: X=0.35340000 Y=0.64660000 Z=0.14660000 -2: X=0.85340000 Y=0.64660000 Z=0.35340000 -2: X=0.14660000 Y=0.35340000 Z=0.64660000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503