CXY LATTICE,NONEQUIV.ATOMS 2 67 Cmma MODE OF CALC=RELA unit=bohr 10.601175 10.596828 9.444662 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.23727000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.76273000 Pb NPT= 781 R0=.000005000 RMT= 2.39 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=0.25000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.00000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.95 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000