F LATTICE,NONEQUIV.ATOMS 3 70 Fddd MODE OF CALC=RELA unit=bohr 10.373085 18.604354 36.190145 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.49921000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.50079000 -1: X=0.87500000 Y=0.37500000 Z=0.74921000 -1: X=0.12500000 Y=0.12500000 Z=0.75079000 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 ATOM -2: X=0.12500000 Y=0.45480000 Z=0.12500000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.54520000 Z=0.87500000 -2: X=0.37500000 Y=0.70480000 Z=0.87500000 -2: X=0.12500000 Y=0.79520000 Z=0.12500000 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 -3: X=0.12500000 Y=0.12500000 Z=0.04823000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.87500000 Z=0.95177000 -3: X=0.87500000 Y=0.37500000 Z=0.29823000 -3: X=0.12500000 Y=0.12500000 Z=0.20177000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000