P LATTICE,NONEQUIV.ATOMS 2 129 P4/nmm MODE OF CALC=RELA unit=bohr 7.511283 7.511283 9.491527 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.23851000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.76149000 Pb NPT= 781 R0=.000005000 RMT= 2.40 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=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.25000000 Y=0.75000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.96 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000