R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 9.921062 9.921062 26.380574 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Mg NPT= 781 R0=.000100000 RMT= 1.81 Z: 12.00000 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= 4 Pb NPT= 781 R0=.000005000 RMT= 2.15 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 -3: X=0.09800000 Y=0.38100000 Z=0.76100000 MULT= 6 ISPLIT= 8 -3: X=0.90200000 Y=0.61900000 Z=0.23900000 -3: X=0.38100000 Y=0.76100000 Z=0.09800000 -3: X=0.61900000 Y=0.23900000 Z=0.90200000 -3: X=0.76100000 Y=0.09800000 Z=0.38100000 -3: X=0.23900000 Y=0.90200000 Z=0.61900000 F NPT= 781 R0=.000100000 RMT= 1.85 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000