H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 16.454412 16.454412 16.379012 90.000000 90.000000120.000000 ATOM -1: X=0.19700000 Y=0.39400000 Z=0.05000000 MULT=12 ISPLIT= 8 -1: X=0.80300000 Y=0.60600000 Z=0.95000000 -1: X=0.80300000 Y=0.19700000 Z=0.55000000 -1: X=0.19700000 Y=0.80300000 Z=0.45000000 -1: X=0.39400000 Y=0.19700000 Z=0.55000000 -1: X=0.60600000 Y=0.80300000 Z=0.45000000 -1: X=0.60600000 Y=0.80300000 Z=0.05000000 -1: X=0.39400000 Y=0.19700000 Z=0.95000000 -1: X=0.80300000 Y=0.60600000 Z=0.55000000 -1: X=0.19700000 Y=0.39400000 Z=0.45000000 -1: X=0.19700000 Y=0.80300000 Z=0.05000000 -1: X=0.80300000 Y=0.19700000 Z=0.95000000 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=0.54200000 Y=0.08400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.45800000 Y=0.91600000 Z=0.75000000 -2: X=0.45800000 Y=0.54200000 Z=0.75000000 -2: X=0.54200000 Y=0.45800000 Z=0.25000000 -2: X=0.08400000 Y=0.54200000 Z=0.75000000 -2: X=0.91600000 Y=0.45800000 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=0.89200000 Y=0.78400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.10800000 Y=0.21600000 Z=0.75000000 -3: X=0.10800000 Y=0.89200000 Z=0.75000000 -3: X=0.89200000 Y=0.10800000 Z=0.25000000 -3: X=0.78400000 Y=0.89200000 Z=0.75000000 -3: X=0.21600000 Y=0.10800000 Z=0.25000000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 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 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 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 Se NPT= 781 R0=.000050000 RMT= 2.46 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000