H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 9.807679 9.807679 31.917474 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.09200000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.90800000 -1: X=0.00000000 Y=0.00000000 Z=0.59200000 -1: X=0.00000000 Y=0.00000000 Z=0.40800000 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=0.33333333 Y=0.66666667 Z=0.65900000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.34100000 -2: X=0.66666666 Y=0.33333333 Z=0.15900000 -2: X=0.33333334 Y=0.66666667 Z=0.84100000 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 -3: X=0.33333333 Y=0.66666667 Z=0.12200000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.87800000 -3: X=0.66666666 Y=0.33333333 Z=0.62200000 -3: X=0.33333334 Y=0.66666667 Z=0.37800000 Zn NPT= 781 R0=.000050000 RMT= 2.36 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.50000000 Y=0.50000000 Z=0.50000000 -4: X=0.00000000 Y=0.50000000 Z=0.50000000 -4: X=0.00000000 Y=0.50000000 Z=0.00000000 -4: X=0.50000000 Y=0.00000000 Z=0.50000000 -4: X=0.50000000 Y=0.50000000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.36 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.17200000 Y=0.34400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.82800000 Y=0.65600000 Z=0.75000000 -5: X=0.82800000 Y=0.17200000 Z=0.75000000 -5: X=0.17200000 Y=0.82800000 Z=0.25000000 -5: X=0.34400000 Y=0.17200000 Z=0.75000000 -5: X=0.65600000 Y=0.82800000 Z=0.25000000 Zn NPT= 781 R0=.000050000 RMT= 2.36 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000