F LATTICE,NONEQUIV.ATOMS 3 225 Fm-3m MODE OF CALC=RELA unit=bohr 16.017319 16.017319 16.017319 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Pb NPT= 781 R0=.000005000 RMT= 2.14 Z: 82.00000 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 Ca NPT= 781 R0=.000050000 RMT= 1.94 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -3: X=0.75000000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.25000000 Z=0.00000000 -3: X=0.00000000 Y=0.75000000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.25000000 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.84 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000