CXY LATTICE,NONEQUIV.ATOMS 1 63 Cmcm MODE OF CALC=RELA unit=bohr 5.278005 11.053008 9.248320 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.09800000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.90200000 Z=0.75000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000