P LATTICE,NONEQUIV.ATOMS 5 129 P4/nmm MODE OF CALC=RELA unit=bohr 8.079335 8.079335 21.757551 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.62320000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.37680000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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=0.25000000 Z=0.13260000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.86740000 Sn NPT= 781 R0=.000010000 RMT= 2.02 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.75000000 Y=0.25000000 Z=0.21380000 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.75000000 Z=0.78620000 -3: X=0.25000000 Y=0.75000000 Z=0.21380000 -3: X=0.75000000 Y=0.25000000 Z=0.78620000 F NPT= 781 R0=.000100000 RMT= 1.83 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -4: X=0.25000000 Y=0.75000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.83 Z: 9.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25000000 Y=0.25000000 Z=0.31070000 MULT= 2 ISPLIT=-2 -5: X=0.75000000 Y=0.75000000 Z=0.68930000 F NPT= 781 R0=.000100000 RMT= 1.83 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000