H LATTICE,NONEQUIV.ATOMS 3 194 P63/mmc MODE OF CALC=RELA unit=bohr 9.904055 9.904055 16.389595 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.56500000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.43500000 -1: X=0.66666666 Y=0.33333333 Z=0.06500000 -1: X=0.33333334 Y=0.66666667 Z=0.93500000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 2.38 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=0.17200000 Y=0.34400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.82800000 Y=0.65600000 Z=0.75000000 -3: X=0.82800000 Y=0.17200000 Z=0.75000000 -3: X=0.17200000 Y=0.82800000 Z=0.25000000 -3: X=0.34400000 Y=0.17200000 Z=0.75000000 -3: X=0.65600000 Y=0.82800000 Z=0.25000000 Al NPT= 781 R0=.000100000 RMT= 2.38 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000