H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 16.185504 16.185504 16.049444 90.000000 90.000000120.000000 ATOM -1: X=0.20320000 Y=0.40640000 Z=0.04710000 MULT=12 ISPLIT= 8 -1: X=0.79680000 Y=0.59360000 Z=0.95290000 -1: X=0.79680000 Y=0.20320000 Z=0.54710000 -1: X=0.20320000 Y=0.79680000 Z=0.45290000 -1: X=0.40640000 Y=0.20320000 Z=0.54710000 -1: X=0.59360000 Y=0.79680000 Z=0.45290000 -1: X=0.59360000 Y=0.79680000 Z=0.04710000 -1: X=0.40640000 Y=0.20320000 Z=0.95290000 -1: X=0.79680000 Y=0.59360000 Z=0.54710000 -1: X=0.20320000 Y=0.40640000 Z=0.45290000 -1: X=0.20320000 Y=0.79680000 Z=0.04710000 -1: X=0.79680000 Y=0.20320000 Z=0.95290000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.54030000 Y=0.08060000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.45970000 Y=0.91940000 Z=0.75000000 -2: X=0.45970000 Y=0.54030000 Z=0.75000000 -2: X=0.54030000 Y=0.45970000 Z=0.25000000 -2: X=0.08060000 Y=0.54030000 Z=0.75000000 -2: X=0.91940000 Y=0.45970000 Z=0.25000000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.89050000 Y=0.78100000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.10950000 Y=0.21900000 Z=0.75000000 -3: X=0.10950000 Y=0.89050000 Z=0.75000000 -3: X=0.89050000 Y=0.10950000 Z=0.25000000 -3: X=0.78100000 Y=0.89050000 Z=0.75000000 -3: X=0.21900000 Y=0.10950000 Z=0.25000000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.75000000 B NPT= 781 R0=.000100000 RMT= 2.07 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000