R LATTICE,NONEQUIV.ATOMS 2 160 R3m MODE OF CALC=RELA unit=bohr 8.158893 8.158893 21.849768 90.000000 90.000000120.000000 ATOM -1: 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 -2: X=0.45560000 Y=0.45560000 Z=0.45560000 MULT= 1 ISPLIT= 4 S NPT= 781 R0=.000100000 RMT= 2.36 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000