P LATTICE,NONEQUIV.ATOMS 2 129 P4/nmm MODE OF CALC=RELA unit=bohr 6.302237 6.302237 11.391269 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.60000000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.40000000 Au NPT= 781 R0=.000005000 RMT= 2.49 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.15000000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.85000000 Ti NPT= 781 R0=.000050000 RMT= 2.42 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000