CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 17.534769 14.290109 11.037890 90.000000 90.000000 90.000000 ATOM -1: X=0.32250000 Y=0.16110000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.67750000 Y=0.83890000 Z=0.75000000 -1: X=0.67750000 Y=0.16110000 Z=0.25000000 -1: X=0.32250000 Y=0.83890000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 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 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 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=0.29240000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.70760000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.43 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000