F LATTICE,NONEQUIV.ATOMS 3 225 Fm-3m MODE OF CALC=RELA unit=bohr 19.311111 19.311111 19.311111 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Ti NPT= 781 R0=.000050000 RMT= 2.32 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=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 2 2: X=0.75000000 Y=0.75000000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -3: X=0.77000000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.23000000 Z=0.00000000 -3: X=0.00000000 Y=0.77000000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.23000000 -3: X=0.00000000 Y=0.00000000 Z=0.77000000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000