H LATTICE,NONEQUIV.ATOMS 3 194 P63/mmc MODE OF CALC=RELA unit=bohr 10.450563 10.450563 16.391484 90.000000 90.000000120.000000 ATOM -1: X=0.16805000 Y=0.33610000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.83195000 Y=0.66390000 Z=0.75000000 -1: X=0.83195000 Y=0.16805000 Z=0.75000000 -1: X=0.16805000 Y=0.83195000 Z=0.25000000 -1: X=0.33610000 Y=0.16805000 Z=0.75000000 -1: X=0.66390000 Y=0.83195000 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 2.03 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.56900000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.43100000 -3: X=0.66666666 Y=0.33333333 Z=0.06900000 -3: X=0.33333334 Y=0.66666667 Z=0.93100000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000