H LATTICE,NONEQUIV.ATOMS 6 194 P63/mmc MODE OF CALC=RELA unit=bohr 16.958402 16.958402 16.637149 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.60600000 MULT= 4 ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.39400000 -1: X=0.66666666 Y=0.33333333 Z=0.10600000 -1: X=0.33333334 Y=0.66666667 Z=0.89400000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 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 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=15 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 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 -3: X=0.35600000 Y=0.02400000 Z=0.25000000 MULT=12 ISPLIT=15 -3: X=0.64400000 Y=0.97600000 Z=0.75000000 -3: X=0.33200000 Y=0.35600000 Z=0.75000000 -3: X=0.66800000 Y=0.64400000 Z=0.25000000 -3: X=0.02400000 Y=0.35600000 Z=0.75000000 -3: X=0.97600000 Y=0.64400000 Z=0.25000000 -3: X=0.97600000 Y=0.33200000 Z=0.25000000 -3: X=0.02400000 Y=0.66800000 Z=0.75000000 -3: X=0.66800000 Y=0.02400000 Z=0.25000000 -3: X=0.33200000 Y=0.97600000 Z=0.75000000 -3: X=0.64400000 Y=0.66800000 Z=0.75000000 -3: X=0.35600000 Y=0.33200000 Z=0.25000000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 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=0.16700000 Y=0.33400000 Z=0.02300000 MULT=12 ISPLIT=15 -4: X=0.83300000 Y=0.66600000 Z=0.97700000 -4: X=0.83300000 Y=0.16700000 Z=0.52300000 -4: X=0.16700000 Y=0.83300000 Z=0.47700000 -4: X=0.33400000 Y=0.16700000 Z=0.52300000 -4: X=0.66600000 Y=0.83300000 Z=0.47700000 -4: X=0.66600000 Y=0.83300000 Z=0.02300000 -4: X=0.33400000 Y=0.16700000 Z=0.97700000 -4: X=0.83300000 Y=0.66600000 Z=0.52300000 -4: X=0.16700000 Y=0.33400000 Z=0.47700000 -4: X=0.16700000 Y=0.83300000 Z=0.02300000 -4: X=0.83300000 Y=0.16700000 Z=0.97700000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 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 -5: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=15 -5: X=0.00000000 Y=0.00000000 Z=0.75000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT=15 -6: X=0.66666667 Y=0.33333333 Z=0.75000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000