H LATTICE,NONEQUIV.ATOMS 2 176 P63/m MODE OF CALC=RELA unit=bohr 14.065232 14.065232 8.165507 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 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 -2: X=0.38580000 Y=0.08490000 Z=0.25000000 MULT= 6 ISPLIT=15 -2: X=0.61420000 Y=0.91510000 Z=0.75000000 -2: X=0.30090000 Y=0.38580000 Z=0.75000000 -2: X=0.69910000 Y=0.61420000 Z=0.25000000 -2: X=0.91510000 Y=0.30090000 Z=0.25000000 -2: X=0.08490000 Y=0.69910000 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