P LATTICE,NONEQUIV.ATOMS 4 57 Pbcm MODE OF CALC=RELA unit=bohr 12.857697 25.303433 12.281330 90.000000 90.000000 90.000000 ATOM -1: X=0.33990000 Y=0.10550000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.66010000 Y=0.89450000 Z=0.75000000 -1: X=0.66010000 Y=0.60550000 Z=0.25000000 -1: X=0.33990000 Y=0.39450000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.09300000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.90700000 Y=0.75000000 Z=0.00000000 -2: X=0.09300000 Y=0.25000000 Z=0.50000000 -2: X=0.90700000 Y=0.75000000 Z=0.50000000 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 -3: X=0.15900000 Y=0.51150000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.84100000 Y=0.48850000 Z=0.75000000 -3: X=0.84100000 Y=0.01150000 Z=0.25000000 -3: X=0.15900000 Y=0.98850000 Z=0.75000000 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 ATOM -4: X=0.61100000 Y=0.33360000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.38900000 Y=0.66640000 Z=0.75000000 -4: X=0.38900000 Y=0.83360000 Z=0.25000000 -4: X=0.61100000 Y=0.16640000 Z=0.75000000 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