P LATTICE,NONEQUIV.ATOMS 5 59 Pmmn MODE OF CALC=RELA unit=bohr 13.505873 24.719508 12.392824 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.68790000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.75000000 Z=0.31210000 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=0.00790000 Z=0.17030000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.99210000 Z=0.82970000 -2: X=0.75000000 Y=0.50790000 Z=0.82970000 -2: X=0.25000000 Y=0.49210000 Z=0.17030000 Rb NPT= 781 R0=.000010000 RMT= 1.70 Z: 37.00000 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=0.75000000 Z=0.44040000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.25000000 Z=0.55960000 Rb NPT= 781 R0=.000010000 RMT= 1.70 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03370000 Y=0.25000000 Z=0.04070000 MULT= 4 ISPLIT= 8 -4: X=0.96630000 Y=0.75000000 Z=0.95930000 -4: X=0.53370000 Y=0.75000000 Z=0.95930000 -4: X=0.46630000 Y=0.25000000 Z=0.04070000 Sn NPT= 781 R0=.000010000 RMT= 1.97 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=0.13257000 Z=0.33490000 MULT= 4 ISPLIT= 8 -5: X=0.75000000 Y=0.86743000 Z=0.66510000 -5: X=0.75000000 Y=0.63257000 Z=0.66510000 -5: X=0.25000000 Y=0.36743000 Z=0.33490000 Sn NPT= 781 R0=.000010000 RMT= 1.97 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000