B LATTICE,NONEQUIV.ATOMS 6 74 Imma MODE OF CALC=RELA unit=bohr 10.669394 36.849660 15.896376 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.14351000 Z=0.03801000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.85649000 Z=0.96199000 -1: X=0.00000000 Y=0.64351000 Z=0.96199000 -1: X=0.00000000 Y=0.35649000 Z=0.03801000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.06542000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.93458000 Z=0.75000000 -2: X=0.25000000 Y=0.56542000 Z=0.75000000 -2: X=0.75000000 Y=0.43458000 Z=0.25000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.08570000 Z=0.62360000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.91430000 Z=0.37640000 -4: X=0.00000000 Y=0.58570000 Z=0.37640000 -4: X=0.00000000 Y=0.41430000 Z=0.62360000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.25000000 Z=0.37440000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.75000000 Z=0.62560000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.25000000 Z=0.83410000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.75000000 Z=0.16590000 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