CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 9.564660 22.521756 31.184261 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.08836000 Z=0.11115000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.91164000 Z=0.88885000 -1: X=0.00000000 Y=0.08836000 Z=0.38885000 -1: X=0.00000000 Y=0.91164000 Z=0.61115000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.36454000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.63546000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 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=0.65496000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.34504000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.20796000 Z=0.59632000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.79204000 Z=0.40368000 -4: X=0.00000000 Y=0.20796000 Z=0.90368000 -4: X=0.00000000 Y=0.79204000 Z=0.09632000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 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=0.38619000 Z=0.03544000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.61381000 Z=0.96456000 -5: X=0.00000000 Y=0.38619000 Z=0.46456000 -5: X=0.00000000 Y=0.61381000 Z=0.53544000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000