P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 14.352470 14.352470 7.179070 90.000000 90.000000 90.000000 ATOM -1: X=0.17230000 Y=0.67230000 Z=0.50000000 MULT= 4 ISPLIT=15 -1: X=0.82770000 Y=0.32770000 Z=0.50000000 -1: X=0.32770000 Y=0.17230000 Z=0.50000000 -1: X=0.67230000 Y=0.82770000 Z=0.50000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.63270000 Y=0.13270000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.36730000 Y=0.86730000 Z=0.00000000 -2: X=0.86730000 Y=0.63270000 Z=0.00000000 -2: X=0.13270000 Y=0.36730000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000