B LATTICE,NONEQUIV.ATOMS 9 88 I41/a MODE OF CALC=RELA unit=bohr 20.919268 20.919268 24.203612 90.000000 90.000000 90.000000 ATOM -1: X=0.03440000 Y=0.07300000 Z=0.30670000 MULT= 8 ISPLIT= 8 -1: X=0.96560000 Y=0.92700000 Z=0.69330000 -1: X=0.17700000 Y=0.78440000 Z=0.05670000 -1: X=0.32300000 Y=0.71560000 Z=0.44330000 -1: X=0.96560000 Y=0.42700000 Z=0.30670000 -1: X=0.03440000 Y=0.57300000 Z=0.69330000 -1: X=0.32300000 Y=0.21560000 Z=0.55670000 -1: X=0.17700000 Y=0.28440000 Z=0.94330000 Ge NPT= 781 R0=.000050000 RMT= 1.72 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 -2: X=0.26270000 Y=0.02440000 Z=0.15760000 MULT= 8 ISPLIT= 8 -2: X=0.73730000 Y=0.97560000 Z=0.84240000 -2: X=0.22560000 Y=0.01270000 Z=0.90760000 -2: X=0.27440000 Y=0.48730000 Z=0.59240000 -2: X=0.73730000 Y=0.47560000 Z=0.15760000 -2: X=0.26270000 Y=0.52440000 Z=0.84240000 -2: X=0.27440000 Y=0.98730000 Z=0.40760000 -2: X=0.22560000 Y=0.51270000 Z=0.09240000 Na NPT= 781 R0=.000100000 RMT= 2.30 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.02800000 Y=0.08800000 Z=0.06410000 MULT= 8 ISPLIT= 8 -3: X=0.97200000 Y=0.91200000 Z=0.93590000 -3: X=0.16200000 Y=0.77800000 Z=0.81410000 -3: X=0.33800000 Y=0.72200000 Z=0.68590000 -3: X=0.97200000 Y=0.41200000 Z=0.06410000 -3: X=0.02800000 Y=0.58800000 Z=0.93590000 -3: X=0.33800000 Y=0.22200000 Z=0.31410000 -3: X=0.16200000 Y=0.27800000 Z=0.18590000 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.02100000 Y=0.09530000 Z=0.55390000 MULT= 8 ISPLIT= 8 -4: X=0.97900000 Y=0.90470000 Z=0.44610000 -4: X=0.15470000 Y=0.77100000 Z=0.30390000 -4: X=0.34530000 Y=0.72900000 Z=0.19610000 -4: X=0.97900000 Y=0.40470000 Z=0.55390000 -4: X=0.02100000 Y=0.59530000 Z=0.44610000 -4: X=0.34530000 Y=0.22900000 Z=0.80390000 -4: X=0.15470000 Y=0.27100000 Z=0.69610000 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.35990000 Y=0.24700000 Z=0.06970000 MULT= 8 ISPLIT= 8 -5: X=0.64010000 Y=0.75300000 Z=0.93030000 -5: X=0.00300000 Y=0.10990000 Z=0.81970000 -5: X=0.49700000 Y=0.39010000 Z=0.68030000 -5: X=0.64010000 Y=0.25300000 Z=0.06970000 -5: X=0.35990000 Y=0.74700000 Z=0.93030000 -5: X=0.49700000 Y=0.89010000 Z=0.31970000 -5: X=0.00300000 Y=0.60990000 Z=0.18030000 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.17020000 Y=0.18970000 Z=0.05390000 MULT= 8 ISPLIT= 8 -6: X=0.82980000 Y=0.81030000 Z=0.94610000 -6: X=0.06030000 Y=0.92020000 Z=0.80390000 -6: X=0.43970000 Y=0.57980000 Z=0.69610000 -6: X=0.82980000 Y=0.31030000 Z=0.05390000 -6: X=0.17020000 Y=0.68970000 Z=0.94610000 -6: X=0.43970000 Y=0.07980000 Z=0.30390000 -6: X=0.06030000 Y=0.42020000 Z=0.19610000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.45050000 Y=0.09990000 Z=0.07970000 MULT= 8 ISPLIT= 8 -7: X=0.54950000 Y=0.90010000 Z=0.92030000 -7: X=0.15010000 Y=0.20050000 Z=0.82970000 -7: X=0.34990000 Y=0.29950000 Z=0.67030000 -7: X=0.54950000 Y=0.40010000 Z=0.07970000 -7: X=0.45050000 Y=0.59990000 Z=0.92030000 -7: X=0.34990000 Y=0.79950000 Z=0.32970000 -7: X=0.15010000 Y=0.70050000 Z=0.17030000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16490000 Y=0.16150000 Z=0.29980000 MULT= 8 ISPLIT= 8 -8: X=0.83510000 Y=0.83850000 Z=0.70020000 -8: X=0.08850000 Y=0.91490000 Z=0.04980000 -8: X=0.41150000 Y=0.58510000 Z=0.45020000 -8: X=0.83510000 Y=0.33850000 Z=0.29980000 -8: X=0.16490000 Y=0.66150000 Z=0.70020000 -8: X=0.41150000 Y=0.08510000 Z=0.54980000 -8: X=0.08850000 Y=0.41490000 Z=0.95020000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.17070000 Y=0.16960000 Z=0.56520000 MULT= 8 ISPLIT= 8 -9: X=0.82930000 Y=0.83040000 Z=0.43480000 -9: X=0.08040000 Y=0.92070000 Z=0.31520000 -9: X=0.41960000 Y=0.57930000 Z=0.18480000 -9: X=0.82930000 Y=0.33040000 Z=0.56520000 -9: X=0.17070000 Y=0.66960000 Z=0.43480000 -9: X=0.41960000 Y=0.07930000 Z=0.81520000 -9: X=0.08040000 Y=0.42070000 Z=0.68480000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000