P LATTICE,NONEQUIV.ATOMS 5 59 Pmmn MODE OF CALC=RELA unit=bohr 8.808769 14.473412 17.519651 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.07099000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.75000000 Z=0.92901000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 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=0.53952000 Z=0.58090000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.46048000 Z=0.41910000 -2: X=0.75000000 Y=0.03952000 Z=0.41910000 -2: X=0.25000000 Y=0.96048000 Z=0.58090000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.38600000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.61400000 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 ATOM -4: X=0.25000000 Y=0.54660000 Z=0.87845000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.45340000 Z=0.12155000 -4: X=0.75000000 Y=0.04660000 Z=0.12155000 -4: X=0.25000000 Y=0.95340000 Z=0.87845000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.25000000 Y=0.75000000 Z=0.25980000 MULT= 2 ISPLIT= 8 -5: X=0.75000000 Y=0.25000000 Z=0.74020000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000