CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 8.739983 28.128574 22.406483 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.75110000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.24890000 Z=0.75000000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.35640000 Z=0.05650000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.64360000 Z=0.94350000 -3: X=0.00000000 Y=0.35640000 Z=0.44350000 -3: X=0.00000000 Y=0.64360000 Z=0.55650000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 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=0.07760000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.92240000 Z=0.75000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000