CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 7.361617 21.491855 10.743093 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.68800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.31200000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.33 Z: 11.00000 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=0.01600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.98400000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 1.90 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.11800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.88200000 Z=0.00000000 -3: X=0.00000000 Y=0.11800000 Z=0.50000000 -3: X=0.00000000 Y=0.88200000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000