R LATTICE,NONEQUIV.ATOMS 5 166 R-3m MODE OF CALC=RELA unit=bohr 12.115034 12.115034 52.746033 90.000000 90.000000120.000000 ATOM -1: X=0.77663000 Y=0.20943000 Z=0.77663000 MULT= 6 ISPLIT= 8 -1: X=0.22337000 Y=0.79057000 Z=0.22337000 -1: X=0.20943000 Y=0.77663000 Z=0.77663000 -1: X=0.79057000 Y=0.22337000 Z=0.22337000 -1: X=0.77663000 Y=0.77663000 Z=0.20943000 -1: X=0.22337000 Y=0.22337000 Z=0.79057000 Au NPT= 781 R0=.000005000 RMT= 2.38 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Au NPT= 781 R0=.000005000 RMT= 2.38 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.45510000 Y=0.45510000 Z=0.45510000 MULT= 2 ISPLIT= 4 -3: X=0.54490000 Y=0.54490000 Z=0.54490000 Ge NPT= 781 R0=.000050000 RMT= 2.15 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=0.18900000 Y=0.18900000 Z=0.18900000 MULT= 2 ISPLIT= 4 -4: X=0.81100000 Y=0.81100000 Z=0.81100000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.31440000 Y=0.31440000 Z=0.31440000 MULT= 2 ISPLIT= 4 -5: X=0.68560000 Y=0.68560000 Z=0.68560000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000