CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 8.009793 29.893578 20.907741 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.74239000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.25761000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 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=0.45766000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.54234000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.49 Z: 48.00000 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=0.37962000 Z=0.04507000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.62038000 Z=0.95493000 -4: X=0.00000000 Y=0.37962000 Z=0.45493000 -4: X=0.00000000 Y=0.62038000 Z=0.54507000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 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=0.05921000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.94079000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000