CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 19.896926 19.483076 17.876809 90.000000 90.000000 90.000000 ATOM -1: X=0.27090000 Y=0.24187000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.72910000 Y=0.75813000 Z=0.75000000 -1: X=0.72910000 Y=0.24187000 Z=0.25000000 -1: X=0.27090000 Y=0.75813000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 Pd NPT= 781 R0=.000010000 RMT= 2.33 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.21900000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.78100000 Y=0.00000000 Z=0.00000000 -3: X=0.21900000 Y=0.00000000 Z=0.50000000 -3: X=0.78100000 Y=0.00000000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.00 Z: 17.00000 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=0.22310000 Z=0.02210000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.77690000 Z=0.97790000 -4: X=0.00000000 Y=0.22310000 Z=0.47790000 -4: X=0.00000000 Y=0.77690000 Z=0.52210000 Cl NPT= 781 R0=.000100000 RMT= 2.00 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000