H LATTICE,NONEQUIV.ATOMS 2 176 P63/m MODE OF CALC=RELA unit=bohr 14.418610 14.418610 8.617151 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.75000000 Ac NPT= 781 R0=.000005000 RMT= 2.00000 Z: 89.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.37500000 Y=0.08300000 Z=0.25000000 MULT= 6 ISPLIT=15 -2: X=0.62500000 Y=0.91700000 Z=0.75000000 -2: X=0.29200000 Y=0.37500000 Z=0.75000000 -2: X=0.70800000 Y=0.62500000 Z=0.25000000 -2: X=0.91700000 Y=0.29200000 Z=0.25000000 -2: X=0.08300000 Y=0.70800000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000