F LATTICE,NONEQUIV.ATOMS 3 225 Fm-3m MODE OF CALC=RELA unit=bohr 19.450951 19.450951 19.450951 90.000000 90.000000 90.000000 ATOM 1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 2 1: X=0.75000000 Y=0.75000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Pt NPT= 781 R0=.000005000 RMT= 2.43 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23930000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -3: X=0.76070000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.23930000 Z=0.00000000 -3: X=0.00000000 Y=0.76070000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.23930000 -3: X=0.00000000 Y=0.00000000 Z=0.76070000 Br NPT= 781 R0=.000050000 RMT= 2.20 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000