P LATTICE,NONEQUIV.ATOMS 5 205 Pa-3 MODE OF CALC=RELA unit=bohr 24.878245 24.878245 24.878245 90.000000 90.000000 90.000000 ATOM -1: X=0.20180000 Y=0.20180000 Z=0.20180000 MULT= 8 ISPLIT= 4 -1: X=0.79820000 Y=0.79820000 Z=0.79820000 -1: X=0.29820000 Y=0.79820000 Z=0.70180000 -1: X=0.70180000 Y=0.20180000 Z=0.29820000 -1: X=0.70180000 Y=0.29820000 Z=0.79820000 -1: X=0.29820000 Y=0.70180000 Z=0.20180000 -1: X=0.79820000 Y=0.70180000 Z=0.29820000 -1: X=0.20180000 Y=0.29820000 Z=0.70180000 Ge NPT= 781 R0=.000050000 RMT= 2.37 Z: 32.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.05740000 Y=0.20610000 Z=0.07530000 MULT=24 ISPLIT= 8 -2: X=0.94260000 Y=0.79390000 Z=0.92470000 -2: X=0.44260000 Y=0.79390000 Z=0.57530000 -2: X=0.55740000 Y=0.20610000 Z=0.42470000 -2: X=0.55740000 Y=0.29390000 Z=0.92470000 -2: X=0.44260000 Y=0.70610000 Z=0.07530000 -2: X=0.07530000 Y=0.05740000 Z=0.20610000 -2: X=0.92470000 Y=0.94260000 Z=0.79390000 -2: X=0.94260000 Y=0.70610000 Z=0.42470000 -2: X=0.05740000 Y=0.29390000 Z=0.57530000 -2: X=0.42470000 Y=0.94260000 Z=0.70610000 -2: X=0.57530000 Y=0.05740000 Z=0.29390000 -2: X=0.57530000 Y=0.44260000 Z=0.79390000 -2: X=0.42470000 Y=0.55740000 Z=0.20610000 -2: X=0.92470000 Y=0.55740000 Z=0.29390000 -2: X=0.07530000 Y=0.44260000 Z=0.70610000 -2: X=0.20610000 Y=0.07530000 Z=0.05740000 -2: X=0.79390000 Y=0.92470000 Z=0.94260000 -2: X=0.29390000 Y=0.92470000 Z=0.55740000 -2: X=0.70610000 Y=0.07530000 Z=0.44260000 -2: X=0.70610000 Y=0.42470000 Z=0.94260000 -2: X=0.29390000 Y=0.57530000 Z=0.05740000 -2: X=0.79390000 Y=0.57530000 Z=0.44260000 -2: X=0.20610000 Y=0.42470000 Z=0.55740000 Ge NPT= 781 R0=.000050000 RMT= 2.37 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.18490000 Y=0.45720000 Z=0.27400000 MULT=24 ISPLIT= 8 -3: X=0.81510000 Y=0.54280000 Z=0.72600000 -3: X=0.31510000 Y=0.54280000 Z=0.77400000 -3: X=0.68490000 Y=0.45720000 Z=0.22600000 -3: X=0.68490000 Y=0.04280000 Z=0.72600000 -3: X=0.31510000 Y=0.95720000 Z=0.27400000 -3: X=0.27400000 Y=0.18490000 Z=0.45720000 -3: X=0.72600000 Y=0.81510000 Z=0.54280000 -3: X=0.81510000 Y=0.95720000 Z=0.22600000 -3: X=0.18490000 Y=0.04280000 Z=0.77400000 -3: X=0.22600000 Y=0.81510000 Z=0.95720000 -3: X=0.77400000 Y=0.18490000 Z=0.04280000 -3: X=0.77400000 Y=0.31510000 Z=0.54280000 -3: X=0.22600000 Y=0.68490000 Z=0.45720000 -3: X=0.72600000 Y=0.68490000 Z=0.04280000 -3: X=0.27400000 Y=0.31510000 Z=0.95720000 -3: X=0.45720000 Y=0.27400000 Z=0.18490000 -3: X=0.54280000 Y=0.72600000 Z=0.81510000 -3: X=0.04280000 Y=0.72600000 Z=0.68490000 -3: X=0.95720000 Y=0.27400000 Z=0.31510000 -3: X=0.95720000 Y=0.22600000 Z=0.81510000 -3: X=0.04280000 Y=0.77400000 Z=0.18490000 -3: X=0.54280000 Y=0.77400000 Z=0.31510000 -3: X=0.45720000 Y=0.22600000 Z=0.68490000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -4: X=0.00000000 Y=0.50000000 Z=0.00000000 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 -4: X=0.50000000 Y=0.00000000 Z=0.00000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -5: X=0.50000000 Y=0.00000000 Z=0.50000000 -5: X=0.50000000 Y=0.50000000 Z=0.00000000 -5: X=0.00000000 Y=0.50000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503