B LATTICE,NONEQUIV.ATOMS 9 139 I4/mmm MODE OF CALC=RELA unit=bohr 20.159598 20.159598 30.008851 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25100000 Z=0.30900000 MULT= 8 ISPLIT=15 -1: X=0.00000000 Y=0.74900000 Z=0.69100000 -1: X=0.74900000 Y=0.00000000 Z=0.30900000 -1: X=0.25100000 Y=0.00000000 Z=0.69100000 -1: X=0.00000000 Y=0.74900000 Z=0.30900000 -1: X=0.00000000 Y=0.25100000 Z=0.69100000 -1: X=0.25100000 Y=0.00000000 Z=0.30900000 -1: X=0.74900000 Y=0.00000000 Z=0.69100000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.32200000 Y=0.32200000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.67800000 Y=0.67800000 Z=0.00000000 -2: X=0.67800000 Y=0.32200000 Z=0.00000000 -2: X=0.32200000 Y=0.67800000 Z=0.00000000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.16400000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.00000000 Z=0.83600000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.32000000 Z=0.10500000 MULT= 8 ISPLIT=15 -4: X=0.00000000 Y=0.68000000 Z=0.89500000 -4: X=0.68000000 Y=0.00000000 Z=0.10500000 -4: X=0.32000000 Y=0.00000000 Z=0.89500000 -4: X=0.00000000 Y=0.68000000 Z=0.10500000 -4: X=0.00000000 Y=0.32000000 Z=0.89500000 -4: X=0.32000000 Y=0.00000000 Z=0.10500000 -4: X=0.68000000 Y=0.00000000 Z=0.89500000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12200000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT=15 -5: X=0.87800000 Y=0.50000000 Z=0.00000000 -5: X=0.50000000 Y=0.12200000 Z=0.00000000 -5: X=0.50000000 Y=0.87800000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 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 -6: X=0.00000000 Y=0.00000000 Z=0.38100000 MULT= 2 ISPLIT=15 -6: X=0.00000000 Y=0.00000000 Z=0.61900000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 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 -7: X=0.12000000 Y=0.12000000 Z=0.00000000 MULT= 4 ISPLIT=15 -7: X=0.88000000 Y=0.88000000 Z=0.00000000 -7: X=0.88000000 Y=0.12000000 Z=0.00000000 -7: X=0.12000000 Y=0.88000000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 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 -8: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=15 -8: X=0.00000000 Y=0.50000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 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 -9: X=0.21100000 Y=0.21100000 Z=0.18200000 MULT= 8 ISPLIT=15 -9: X=0.78900000 Y=0.78900000 Z=0.81800000 -9: X=0.78900000 Y=0.21100000 Z=0.18200000 -9: X=0.21100000 Y=0.78900000 Z=0.81800000 -9: X=0.78900000 Y=0.78900000 Z=0.18200000 -9: X=0.21100000 Y=0.21100000 Z=0.81800000 -9: X=0.21100000 Y=0.78900000 Z=0.18200000 -9: X=0.78900000 Y=0.21100000 Z=0.81800000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000