CXY LATTICE,NONEQUIV.ATOMS 2 63 Cmcm MODE OF CALC=RELA unit=bohr 5.924858 15.976123 5.793711 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 W NPT= 781 R0=.000005000 RMT= 2.48 Z: 74.00000 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= 1.77 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000