CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 15.711750 13.791788 12.320447 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.64670000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.35330000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.13 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 -2: X=0.14520000 Y=0.25980000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.85480000 Y=0.74020000 Z=0.75000000 -2: X=0.85480000 Y=0.25980000 Z=0.25000000 -2: X=0.14520000 Y=0.74020000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 1.64 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.15320000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.84680000 Y=0.00000000 Z=0.00000000 -3: X=0.15320000 Y=0.00000000 Z=0.50000000 -3: X=0.84680000 Y=0.00000000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 1.64 Z: 3.00000 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=0.20480000 Z=0.01860000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.79520000 Z=0.98140000 -4: X=0.00000000 Y=0.20480000 Z=0.48140000 -4: X=0.00000000 Y=0.79520000 Z=0.51860000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.27940000 Y=0.01730000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.72060000 Y=0.98270000 Z=0.75000000 -5: X=0.72060000 Y=0.01730000 Z=0.25000000 -5: X=0.27940000 Y=0.98270000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000