CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 7.948188 28.192446 20.435498 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.74604000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.25396000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 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=15 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.45827000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.54173000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.00000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.06557000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.93443000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.37264000 Z=0.04137000 MULT= 4 ISPLIT=15 -5: X=0.00000000 Y=0.62736000 Z=0.95863000 -5: X=0.00000000 Y=0.37264000 Z=0.45863000 -5: X=0.00000000 Y=0.62736000 Z=0.54137000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000