P LATTICE,NONEQUIV.ATOMS 5 59 Pmmn MODE OF CALC=RELA unit=bohr 14.095467 25.902476 12.466523 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.30978000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.69022000 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=0.01066000 Z=0.16444000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.98934000 Z=0.83556000 -2: X=0.75000000 Y=0.51066000 Z=0.83556000 -2: X=0.25000000 Y=0.48934000 Z=0.16444000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.55530000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.44470000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.54364000 Y=0.25000000 Z=0.04325000 MULT= 4 ISPLIT= 8 -4: X=0.45636000 Y=0.75000000 Z=0.95675000 -4: X=0.04364000 Y=0.75000000 Z=0.95675000 -4: X=0.95636000 Y=0.25000000 Z=0.04325000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.25000000 Y=0.63792000 Z=0.66240000 MULT= 4 ISPLIT= 8 -5: X=0.75000000 Y=0.36208000 Z=0.33760000 -5: X=0.75000000 Y=0.13792000 Z=0.33760000 -5: X=0.25000000 Y=0.86208000 Z=0.66240000 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