F LATTICE,NONEQUIV.ATOMS 2 225 Fm-3m MODE OF CALC=RELA unit=bohr 14.091688 14.091688 14.091688 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.16910000 Z=0.16910000 MULT=12 ISPLIT=15 -2: X=0.50000000 Y=0.83090000 Z=0.83090000 -2: X=0.83090000 Y=0.50000000 Z=0.16910000 -2: X=0.16910000 Y=0.50000000 Z=0.83090000 -2: X=0.16910000 Y=0.50000000 Z=0.16910000 -2: X=0.83090000 Y=0.50000000 Z=0.83090000 -2: X=0.50000000 Y=0.83090000 Z=0.16910000 -2: X=0.50000000 Y=0.16910000 Z=0.83090000 -2: X=0.16910000 Y=0.83090000 Z=0.50000000 -2: X=0.83090000 Y=0.16910000 Z=0.50000000 -2: X=0.16910000 Y=0.16910000 Z=0.50000000 -2: X=0.83090000 Y=0.83090000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 2.00000 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000