H LATTICE,NONEQUIV.ATOMS 3 194 P63/mmc MODE OF CALC=RELA unit=bohr 10.625930 10.625930 18.502309 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16700000 Y=0.33400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.83300000 Y=0.66600000 Z=0.75000000 -2: X=0.83300000 Y=0.16700000 Z=0.75000000 -2: X=0.16700000 Y=0.83300000 Z=0.25000000 -2: X=0.33400000 Y=0.16700000 Z=0.75000000 -2: X=0.66600000 Y=0.83300000 Z=0.25000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.56100000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.43900000 -3: X=0.66666666 Y=0.33333333 Z=0.06100000 -3: X=0.33333334 Y=0.66666667 Z=0.93900000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000