R LATTICE,NONEQUIV.ATOMS 6 166 R-3m MODE OF CALC=RELA unit=bohr 8.989428 8.989428 60.565723 90.000000 90.000000120.000000 ATOM -1: X=0.45450000 Y=0.45450000 Z=0.45450000 MULT= 2 ISPLIT= 4 -1: X=0.54550000 Y=0.54550000 Z=0.54550000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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=0.09090000 Y=0.09090000 Z=0.09090000 MULT= 2 ISPLIT= 4 -3: X=0.90910000 Y=0.90910000 Z=0.90910000 Li NPT= 781 R0=.000100000 RMT= 2.19 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18180000 Y=0.18180000 Z=0.18180000 MULT= 2 ISPLIT= 4 -4: X=0.81820000 Y=0.81820000 Z=0.81820000 Li NPT= 781 R0=.000100000 RMT= 2.19 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.27270000 Y=0.27270000 Z=0.27270000 MULT= 2 ISPLIT= 4 -5: X=0.72730000 Y=0.72730000 Z=0.72730000 Li NPT= 781 R0=.000100000 RMT= 2.19 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.36360000 Y=0.36360000 Z=0.36360000 MULT= 2 ISPLIT= 4 -6: X=0.63640000 Y=0.63640000 Z=0.63640000 Li NPT= 781 R0=.000100000 RMT= 2.19 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000