R LATTICE,NONEQUIV.ATOMS 3 161 R3c MODE OF CALC=RELA unit=bohr 12.944435 12.944435 30.463329 90.000000 90.000000120.000000 ATOM -1: X=0.25720000 Y=0.25720000 Z=0.25720000 MULT= 2 ISPLIT= 4 -1: X=0.75720000 Y=0.75720000 Z=0.75720000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00760000 Y=0.00760000 Z=0.00760000 MULT= 2 ISPLIT= 4 -2: X=0.50760000 Y=0.50760000 Z=0.50760000 Pb NPT= 781 R0=.000005000 RMT= 2.35 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=0.21810000 Y=0.31459000 Z=0.71730000 MULT= 6 ISPLIT= 8 -3: X=0.31459000 Y=0.71730000 Z=0.21810000 -3: X=0.71810000 Y=0.21730000 Z=0.81459000 -3: X=0.71730000 Y=0.21810000 Z=0.31459000 -3: X=0.21730000 Y=0.81459000 Z=0.71810000 -3: X=0.81459000 Y=0.71810000 Z=0.21730000 F NPT= 781 R0=.000100000 RMT= 2.03 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000