P LATTICE,NONEQUIV.ATOMS 4 123 P4/mmm MODE OF CALC=RELA unit=bohr 7.409616 7.409616 13.033441 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=-2 P NPT= 781 R0=.000100000 RMT= 1.97 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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=0.50000000 Z=0.30000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.70000000 -3: X=0.50000000 Y=0.00000000 Z=0.30000000 -3: X=0.50000000 Y=0.00000000 Z=0.70000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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 -4: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000