CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 6.691520 25.732401 6.757661 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.05900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.94100000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 2.13 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 -2: X=0.00000000 Y=0.75000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.25000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 2.13 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=0.39700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.60300000 Z=0.75000000 Ti NPT= 781 R0=.000050000 RMT= 2.50000 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000