CXY LATTICE,NONEQUIV.ATOMS 2 63 Cmcm MODE OF CALC=RELA unit=bohr 7.061907 20.769980 8.791006 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.36500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.63500000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 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=0.06500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.93500000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000