B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 7.388829 7.388829 24.566440 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.35000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.65000000 Pb NPT= 781 R0=.000005000 RMT= 2.43 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=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.50000000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.98 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000