P LATTICE,NONEQUIV.ATOMS 2 125 P4/nbm MODE OF CALC=RELA unit=bohr 12.596914 12.596914 11.296783 90.000000 90.000000 90.000000 ATOM -1: X=0.42500000 Y=0.57500000 Z=0.25500000 MULT= 8 ISPLIT= 8 -1: X=0.57500000 Y=0.42500000 Z=0.74500000 -1: X=0.92500000 Y=0.42500000 Z=0.25500000 -1: X=0.07500000 Y=0.57500000 Z=0.74500000 -1: X=0.57500000 Y=0.07500000 Z=0.25500000 -1: X=0.42500000 Y=0.92500000 Z=0.74500000 -1: X=0.07500000 Y=0.92500000 Z=0.25500000 -1: X=0.92500000 Y=0.07500000 Z=0.74500000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000