CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 6.721756 17.831456 18.232078 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.19000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.81000000 Z=0.75000000 Ti NPT= 781 R0=.000050000 RMT= 1.86 Z: 22.00000 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=0.14500000 Z=0.56000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.85500000 Z=0.44000000 -2: X=0.00000000 Y=0.14500000 Z=0.94000000 -2: X=0.00000000 Y=0.85500000 Z=0.06000000 Al NPT= 781 R0=.000100000 RMT= 1.72 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.76000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.24000000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.04000000 Z=0.12000000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.96000000 Z=0.88000000 -4: X=0.00000000 Y=0.04000000 Z=0.38000000 -4: X=0.00000000 Y=0.96000000 Z=0.62000000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.32000000 Z=0.09000000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.68000000 Z=0.91000000 -5: X=0.00000000 Y=0.32000000 Z=0.41000000 -5: X=0.00000000 Y=0.68000000 Z=0.59000000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000