CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 11.054898 19.539768 8.976199 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.66700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.33300000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 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=0.16700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.83300000 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 ATOM -3: X=0.24950000 Y=0.43650000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.75050000 Y=0.56350000 Z=0.75000000 -3: X=0.75050000 Y=0.43650000 Z=0.25000000 -3: X=0.24950000 Y=0.56350000 Z=0.75000000 Ti NPT= 781 R0=.000050000 RMT= 2.50000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000