H LATTICE,NONEQUIV.ATOMS 3 194 P63/mmc MODE OF CALC=RELA unit=bohr 10.905610 10.905610 12.120703 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 1.59 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16810000 Y=0.33620000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.83190000 Y=0.66380000 Z=0.75000000 -2: X=0.83190000 Y=0.16810000 Z=0.75000000 -2: X=0.16810000 Y=0.83190000 Z=0.25000000 -2: X=0.33620000 Y=0.16810000 Z=0.75000000 -2: X=0.66380000 Y=0.83190000 Z=0.25000000 F NPT= 781 R0=.000100000 RMT= 1.51 Z: 9.00000 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=0.51470000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.48530000 -3: X=0.66666666 Y=0.33333333 Z=0.01470000 -3: X=0.33333334 Y=0.66666667 Z=0.98530000 F NPT= 781 R0=.000100000 RMT= 1.51 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000