CXY LATTICE,NONEQUIV.ATOMS 2 63 Cmcm MODE OF CALC=RELA unit=bohr 6.229860 16.483703 5.983629 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.35400000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.64600000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 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=0.05600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.94400000 Z=0.75000000 B NPT= 781 R0=.000100000 RMT= 1.75 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000