H LATTICE,NONEQUIV.ATOMS 3 162 P-31m MODE OF CALC=RELA unit=bohr 10.016682 10.016682 10.165215 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.01 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.37952000 Y=0.00000000 Z=0.29531000 MULT= 6 ISPLIT= 8 -3: X=0.62048000 Y=0.00000000 Z=0.70469000 -3: X=0.00000000 Y=0.37952000 Z=0.29531000 -3: X=0.00000000 Y=0.62048000 Z=0.70469000 -3: X=0.62048000 Y=0.62048000 Z=0.29531000 -3: X=0.37952000 Y=0.37952000 Z=0.70469000 O NPT= 781 R0=.000100000 RMT= 1.73 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000