F LATTICE,NONEQUIV.ATOMS 3 225 Fm-3m MODE OF CALC=RELA unit=bohr 21.085564 21.085564 21.085564 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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 -2: X=0.23920000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -2: X=0.76080000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.23920000 Z=0.00000000 -2: X=0.00000000 Y=0.76080000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.23920000 -2: X=0.00000000 Y=0.00000000 Z=0.76080000 I NPT= 781 R0=.000010000 RMT= 2.44 Z: 53.00000 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 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