F LATTICE,NONEQUIV.ATOMS 3 227 Fd-3m MODE OF CALC=RELA unit=bohr 21.760196 21.760196 21.760196 90.000000 90.000000 90.000000 ATOM -1: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 2 ISPLIT=15 -1: X=0.62500000 Y=0.62500000 Z=0.62500000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 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= 4 ISPLIT=15 -2: X=0.00000000 Y=0.25000000 Z=0.25000000 -2: X=0.25000000 Y=0.25000000 Z=0.00000000 -2: X=0.25000000 Y=0.00000000 Z=0.25000000 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 -3: X=0.24300000 Y=0.24300000 Z=0.24300000 MULT= 8 ISPLIT=15 -3: X=0.75700000 Y=0.75700000 Z=0.75700000 -3: X=0.75700000 Y=0.49300000 Z=0.49300000 -3: X=0.24300000 Y=0.00700000 Z=0.00700000 -3: X=0.00700000 Y=0.00700000 Z=0.24300000 -3: X=0.49300000 Y=0.49300000 Z=0.75700000 -3: X=0.49300000 Y=0.75700000 Z=0.49300000 -3: X=0.00700000 Y=0.24300000 Z=0.00700000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000