CXY LATTICE,NONEQUIV.ATOMS 2 63 Cmcm MODE OF CALC=RELA unit=bohr 6.254994 9.032891 7.124268 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.68260000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.31740000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 1.70 Z: 13.00000 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=0.31120000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.68880000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.62 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000