F LATTICE,NONEQUIV.ATOMS 3 225 Fm-3m MODE OF CALC=RELA unit=bohr 18.212047 18.212047 18.212047 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Pd NPT= 781 R0=.000010000 RMT= 2.33 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23963000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -2: X=0.76037000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.23963000 Z=0.00000000 -2: X=0.00000000 Y=0.76037000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.23963000 -2: X=0.00000000 Y=0.00000000 Z=0.76037000 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM 3: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 2 3: 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