P LATTICE,NONEQUIV.ATOMS 3 205 Pa-3 MODE OF CALC=RELA unit=bohr 22.414042 22.414042 22.414042 90.000000 90.000000 90.000000 ATOM -1: X=0.12923000 Y=0.12923000 Z=0.12923000 MULT= 8 ISPLIT= 4 -1: X=0.87077000 Y=0.87077000 Z=0.87077000 -1: X=0.37077000 Y=0.87077000 Z=0.62923000 -1: X=0.62923000 Y=0.12923000 Z=0.37077000 -1: X=0.62923000 Y=0.37077000 Z=0.87077000 -1: X=0.37077000 Y=0.62923000 Z=0.12923000 -1: X=0.87077000 Y=0.62923000 Z=0.37077000 -1: X=0.12923000 Y=0.37077000 Z=0.62923000 Ge NPT= 781 R0=.000050000 RMT= 2.29 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=0.25071000 Y=0.25071000 Z=0.25071000 MULT= 8 ISPLIT= 4 -2: X=0.74929000 Y=0.74929000 Z=0.74929000 -2: X=0.24929000 Y=0.74929000 Z=0.75071000 -2: X=0.75071000 Y=0.25071000 Z=0.24929000 -2: X=0.75071000 Y=0.24929000 Z=0.74929000 -2: X=0.24929000 Y=0.75071000 Z=0.25071000 -2: X=0.74929000 Y=0.75071000 Z=0.24929000 -2: X=0.25071000 Y=0.24929000 Z=0.75071000 I NPT= 781 R0=.000010000 RMT= 2.40 Z: 53.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.00289000 Y=0.25203000 Z=0.01306000 MULT=24 ISPLIT= 8 -3: X=0.99711000 Y=0.74797000 Z=0.98694000 -3: X=0.49711000 Y=0.74797000 Z=0.51306000 -3: X=0.50289000 Y=0.25203000 Z=0.48694000 -3: X=0.50289000 Y=0.24797000 Z=0.98694000 -3: X=0.49711000 Y=0.75203000 Z=0.01306000 -3: X=0.01306000 Y=0.00289000 Z=0.25203000 -3: X=0.98694000 Y=0.99711000 Z=0.74797000 -3: X=0.99711000 Y=0.75203000 Z=0.48694000 -3: X=0.00289000 Y=0.24797000 Z=0.51306000 -3: X=0.48694000 Y=0.99711000 Z=0.75203000 -3: X=0.51306000 Y=0.00289000 Z=0.24797000 -3: X=0.51306000 Y=0.49711000 Z=0.74797000 -3: X=0.48694000 Y=0.50289000 Z=0.25203000 -3: X=0.98694000 Y=0.50289000 Z=0.24797000 -3: X=0.01306000 Y=0.49711000 Z=0.75203000 -3: X=0.25203000 Y=0.01306000 Z=0.00289000 -3: X=0.74797000 Y=0.98694000 Z=0.99711000 -3: X=0.24797000 Y=0.98694000 Z=0.50289000 -3: X=0.75203000 Y=0.01306000 Z=0.49711000 -3: X=0.75203000 Y=0.48694000 Z=0.99711000 -3: X=0.24797000 Y=0.51306000 Z=0.00289000 -3: X=0.74797000 Y=0.51306000 Z=0.49711000 -3: X=0.25203000 Y=0.48694000 Z=0.50289000 I NPT= 781 R0=.000010000 RMT= 2.40 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000