F LATTICE,NONEQUIV.ATOMS 4 225 Fm-3m MODE OF CALC=RELA unit=bohr 16.642818 16.642818 16.642818 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Ga NPT= 781 R0=.000050000 RMT= 1.82 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 2 2: X=0.75000000 Y=0.75000000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 3: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 K NPT= 781 R0=.000050000 RMT= 2.30 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21480000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -4: X=0.78520000 Y=0.00000000 Z=0.00000000 -4: X=0.00000000 Y=0.21480000 Z=0.00000000 -4: X=0.00000000 Y=0.78520000 Z=0.00000000 -4: X=0.00000000 Y=0.00000000 Z=0.21480000 -4: X=0.00000000 Y=0.00000000 Z=0.78520000 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000