B LATTICE,NONEQUIV.ATOMS 2 141 I41/amd MODE OF CALC=RELA unit=bohr 8.653056 8.653056 19.876139 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.62500000 Pb NPT= 781 R0=.000005000 RMT= 2.00000 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=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.25000000 Z=0.87500000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000