F LATTICE,NONEQUIV.ATOMS 4 225 Fm-3m MODE OF CALC=RELA unit=bohr 18.104899 18.104899 18.104899 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Tl NPT= 781 R0=.000005000 RMT= 2.42 Z: 81.00000 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=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 Tl NPT= 781 R0=.000005000 RMT= 2.42 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.75000000 Y=0.00000000 Z=0.25000000 -3: X=0.25000000 Y=0.00000000 Z=0.25000000 -3: X=0.00000000 Y=0.75000000 Z=0.25000000 -3: X=0.25000000 Y=0.75000000 Z=0.00000000 -3: X=0.25000000 Y=0.25000000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.02 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 ATOM -4: X=0.14130000 Y=0.14130000 Z=0.14130000 MULT= 8 ISPLIT= 4 -4: X=0.85870000 Y=0.85870000 Z=0.85870000 -4: X=0.85870000 Y=0.14130000 Z=0.14130000 -4: X=0.14130000 Y=0.85870000 Z=0.85870000 -4: X=0.85870000 Y=0.85870000 Z=0.14130000 -4: X=0.14130000 Y=0.14130000 Z=0.85870000 -4: X=0.14130000 Y=0.85870000 Z=0.14130000 -4: X=0.85870000 Y=0.14130000 Z=0.85870000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503