R LATTICE,NONEQUIV.ATOMS 7 148 R-3 MODE OF CALC=RELA unit=bohr 26.017751 26.017751 17.370359 90.000000 90.000000120.000000 ATOM -1: X=0.45560000 Y=0.22870000 Z=0.05580000 MULT= 6 ISPLIT= 8 -1: X=0.54440000 Y=0.77130000 Z=0.94420000 -1: X=0.22870000 Y=0.05580000 Z=0.45560000 -1: X=0.77130000 Y=0.94420000 Z=0.54440000 -1: X=0.05580000 Y=0.45560000 Z=0.22870000 -1: X=0.94420000 Y=0.54440000 Z=0.77130000 Li NPT= 781 R0=.000100000 RMT= 1.60 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 -2: X=0.43260000 Y=0.61320000 Z=0.20460000 MULT= 6 ISPLIT= 8 -2: X=0.56740000 Y=0.38680000 Z=0.79540000 -2: X=0.61320000 Y=0.20460000 Z=0.43260000 -2: X=0.38680000 Y=0.79540000 Z=0.56740000 -2: X=0.20460000 Y=0.43260000 Z=0.61320000 -2: X=0.79540000 Y=0.56740000 Z=0.38680000 Al NPT= 781 R0=.000100000 RMT= 1.65 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.10020000 Y=0.27930000 Z=0.86920000 MULT= 6 ISPLIT= 8 -3: X=0.89980000 Y=0.72070000 Z=0.13080000 -3: X=0.27930000 Y=0.86920000 Z=0.10020000 -3: X=0.72070000 Y=0.13080000 Z=0.89980000 -3: X=0.86920000 Y=0.10020000 Z=0.27930000 -3: X=0.13080000 Y=0.89980000 Z=0.72070000 Ge NPT= 781 R0=.000050000 RMT= 1.74 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 -4: X=0.08690000 Y=0.41429000 Z=0.74880000 MULT= 6 ISPLIT= 8 -4: X=0.91310000 Y=0.58571000 Z=0.25120000 -4: X=0.41429000 Y=0.74880000 Z=0.08690000 -4: X=0.58571000 Y=0.25120000 Z=0.91310000 -4: X=0.74880000 Y=0.08690000 Z=0.41429000 -4: X=0.25120000 Y=0.91310000 Z=0.58571000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -5: X=0.28600000 Y=0.97760000 Z=0.95390000 MULT= 6 ISPLIT= 8 -5: X=0.71400000 Y=0.02240000 Z=0.04610000 -5: X=0.97760000 Y=0.95390000 Z=0.28600000 -5: X=0.02240000 Y=0.04610000 Z=0.71400000 -5: X=0.95390000 Y=0.28600000 Z=0.97760000 -5: X=0.04610000 Y=0.71400000 Z=0.02240000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -6: X=0.63880000 Y=0.33570000 Z=0.30680000 MULT= 6 ISPLIT= 8 -6: X=0.36120000 Y=0.66430000 Z=0.69320000 -6: X=0.33570000 Y=0.30680000 Z=0.63880000 -6: X=0.66430000 Y=0.69320000 Z=0.36120000 -6: X=0.30680000 Y=0.63880000 Z=0.33570000 -6: X=0.69320000 Y=0.36120000 Z=0.66430000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.32940000 Y=0.37730000 Z=0.04300000 MULT= 6 ISPLIT= 8 -7: X=0.67060000 Y=0.62270000 Z=0.95700000 -7: X=0.37730000 Y=0.04300000 Z=0.32940000 -7: X=0.62270000 Y=0.95700000 Z=0.67060000 -7: X=0.04300000 Y=0.32940000 Z=0.37730000 -7: X=0.95700000 Y=0.67060000 Z=0.62270000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000