R LATTICE,NONEQUIV.ATOMS 3 166 R-3m MODE OF CALC=RELA unit=bohr 13.643823 13.643823 13.360362 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pt NPT= 781 R0=.000005000 RMT= 1.92 Z: 78.00000 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= 2.50000 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=0.72800000 Y=0.11199000 Z=0.72800000 MULT= 6 ISPLIT= 8 -3: X=0.27200000 Y=0.88801000 Z=0.27200000 -3: X=0.11199000 Y=0.72800000 Z=0.72800000 -3: X=0.88801000 Y=0.27200000 Z=0.27200000 -3: X=0.72800000 Y=0.72800000 Z=0.11199000 -3: X=0.27200000 Y=0.27200000 Z=0.88801000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000