CXY LATTICE,NONEQUIV.ATOMS 2 63 Cmcm MODE OF CALC=RELA unit=bohr 5.949236 16.035838 5.816199 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.35500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.64500000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.43 Z: 42.00000 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 B NPT= 781 R0=.000100000 RMT= 1.78 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000