P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.207631 5.914843 14.361919 90.000000 90.000000 90.000000 ATOM -1: X=0.26000000 Y=0.25000000 Z=0.37500000 MULT= 4 ISPLIT= 8 -1: X=0.74000000 Y=0.75000000 Z=0.62500000 -1: X=0.76000000 Y=0.25000000 Z=0.12500000 -1: X=0.24000000 Y=0.75000000 Z=0.87500000 Ti NPT= 781 R0=.000050000 RMT= 2.38 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=0.12800000 Y=0.25000000 Z=0.08600000 MULT= 4 ISPLIT= 8 -2: X=0.87200000 Y=0.75000000 Z=0.91400000 -2: X=0.62800000 Y=0.25000000 Z=0.41400000 -2: X=0.37200000 Y=0.75000000 Z=0.58600000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.04100000 Y=0.25000000 Z=0.65200000 MULT= 4 ISPLIT= 8 -3: X=0.95900000 Y=0.75000000 Z=0.34800000 -3: X=0.54100000 Y=0.25000000 Z=0.84800000 -3: X=0.45900000 Y=0.75000000 Z=0.15200000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000