R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 14.494200 14.494200 14.855135 90.000000 90.000000120.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Sb NPT= 781 R0=.000010000 RMT= 1.84 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20970000 Y=0.29310000 Z=0.91900000 MULT= 6 ISPLIT= 8 -3: X=0.79030000 Y=0.70690000 Z=0.08100000 -3: X=0.29310000 Y=0.91900000 Z=0.20970000 -3: X=0.70690000 Y=0.08100000 Z=0.79030000 -3: X=0.91900000 Y=0.20970000 Z=0.29310000 -3: X=0.08100000 Y=0.79030000 Z=0.70690000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000