H LATTICE,NONEQUIV.ATOMS 3 194 P63/mmc MODE OF CALC=RELA unit=bohr 6.317354 6.317354 33.504844 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 Nb NPT= 781 R0=.000010000 RMT= 2.42 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.17000000 MULT= 4 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.83000000 -3: X=0.00000000 Y=0.00000000 Z=0.67000000 -3: X=0.00000000 Y=0.00000000 Z=0.33000000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000