P LATTICE,NONEQUIV.ATOMS 2 62 Pnma MODE OF CALC=RELA unit=bohr 12.211410 6.602703 11.757876 90.000000 90.000000 90.000000 ATOM -1: X=0.22000000 Y=0.25000000 Z=0.58000000 MULT= 4 ISPLIT= 8 -1: X=0.78000000 Y=0.75000000 Z=0.42000000 -1: X=0.72000000 Y=0.25000000 Z=0.92000000 -1: X=0.28000000 Y=0.75000000 Z=0.08000000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.01000000 Y=0.25000000 Z=0.19000000 MULT= 4 ISPLIT= 8 -2: X=0.99000000 Y=0.75000000 Z=0.81000000 -2: X=0.51000000 Y=0.25000000 Z=0.31000000 -2: X=0.49000000 Y=0.75000000 Z=0.69000000 Ti NPT= 781 R0=.000050000 RMT= 2.36 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000