CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 10.007423 15.117053 11.820993 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 1.82 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.34700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.65300000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.40 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.22840000 Z=0.04140000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.77160000 Z=0.95860000 -3: X=0.00000000 Y=0.22840000 Z=0.45860000 -3: X=0.00000000 Y=0.77160000 Z=0.54140000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -4: X=0.25270000 Y=0.47070000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.74730000 Y=0.52930000 Z=0.75000000 -4: X=0.74730000 Y=0.47070000 Z=0.25000000 -4: X=0.25270000 Y=0.52930000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000