P LATTICE,NONEQUIV.ATOMS 9 61 Pbca MODE OF CALC=RELA unit=bohr 21.601459 21.612798 21.603349 90.000000 90.000000 90.000000 ATOM -1: X=0.34460000 Y=0.19990000 Z=0.43990000 MULT= 8 ISPLIT= 8 -1: X=0.65540000 Y=0.80010000 Z=0.56010000 -1: X=0.84460000 Y=0.19990000 Z=0.06010000 -1: X=0.15540000 Y=0.80010000 Z=0.93990000 -1: X=0.15540000 Y=0.69990000 Z=0.43990000 -1: X=0.84460000 Y=0.30010000 Z=0.56010000 -1: X=0.65540000 Y=0.69990000 Z=0.06010000 -1: X=0.34460000 Y=0.30010000 Z=0.93990000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.06010000 Y=0.34450000 Z=0.29970000 MULT= 8 ISPLIT= 8 -2: X=0.93990000 Y=0.65550000 Z=0.70030000 -2: X=0.56010000 Y=0.34450000 Z=0.20030000 -2: X=0.43990000 Y=0.65550000 Z=0.79970000 -2: X=0.43990000 Y=0.84450000 Z=0.29970000 -2: X=0.56010000 Y=0.15550000 Z=0.70030000 -2: X=0.93990000 Y=0.84450000 Z=0.20030000 -2: X=0.06010000 Y=0.15550000 Z=0.79970000 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 -3: X=0.19970000 Y=0.05960000 Z=0.15520000 MULT= 8 ISPLIT= 8 -3: X=0.80030000 Y=0.94040000 Z=0.84480000 -3: X=0.69970000 Y=0.05960000 Z=0.34480000 -3: X=0.30030000 Y=0.94040000 Z=0.65520000 -3: X=0.30030000 Y=0.55960000 Z=0.15520000 -3: X=0.69970000 Y=0.44040000 Z=0.84480000 -3: X=0.80030000 Y=0.55960000 Z=0.34480000 -3: X=0.19970000 Y=0.44040000 Z=0.65520000 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=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.00000000 -4: X=0.50000000 Y=0.50000000 Z=0.50000000 -4: X=0.00000000 Y=0.50000000 Z=0.00000000 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 -5: X=0.32990000 Y=0.32960000 Z=0.17010000 MULT= 8 ISPLIT= 8 -5: X=0.67010000 Y=0.67040000 Z=0.82990000 -5: X=0.82990000 Y=0.32960000 Z=0.32990000 -5: X=0.17010000 Y=0.67040000 Z=0.67010000 -5: X=0.17010000 Y=0.82960000 Z=0.17010000 -5: X=0.82990000 Y=0.17040000 Z=0.82990000 -5: X=0.67010000 Y=0.82960000 Z=0.32990000 -5: X=0.32990000 Y=0.17040000 Z=0.67010000 S NPT= 781 R0=.000100000 RMT= 2.16 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.50000000 Y=0.00000000 Z=0.50000000 -6: X=0.50000000 Y=0.50000000 Z=0.00000000 -6: X=0.00000000 Y=0.50000000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.16 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.05110000 Y=0.28670000 Z=0.05480000 MULT= 8 ISPLIT= 8 -7: X=0.94890000 Y=0.71330000 Z=0.94520000 -7: X=0.55110000 Y=0.28670000 Z=0.44520000 -7: X=0.44890000 Y=0.71330000 Z=0.55480000 -7: X=0.44890000 Y=0.78670000 Z=0.05480000 -7: X=0.55110000 Y=0.21330000 Z=0.94520000 -7: X=0.94890000 Y=0.78670000 Z=0.44520000 -7: X=0.05110000 Y=0.21330000 Z=0.55480000 S NPT= 781 R0=.000100000 RMT= 2.16 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.44560000 Y=0.05020000 Z=0.21280000 MULT= 8 ISPLIT= 8 -8: X=0.55440000 Y=0.94980000 Z=0.78720000 -8: X=0.94560000 Y=0.05020000 Z=0.28720000 -8: X=0.05440000 Y=0.94980000 Z=0.71280000 -8: X=0.05440000 Y=0.55020000 Z=0.21280000 -8: X=0.94560000 Y=0.44980000 Z=0.78720000 -8: X=0.55440000 Y=0.55020000 Z=0.28720000 -8: X=0.44560000 Y=0.44980000 Z=0.71280000 S NPT= 781 R0=.000100000 RMT= 2.16 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.28710000 Y=0.44630000 Z=0.44920000 MULT= 8 ISPLIT= 8 -9: X=0.71290000 Y=0.55370000 Z=0.55080000 -9: X=0.78710000 Y=0.44630000 Z=0.05080000 -9: X=0.21290000 Y=0.55370000 Z=0.94920000 -9: X=0.21290000 Y=0.94630000 Z=0.44920000 -9: X=0.78710000 Y=0.05370000 Z=0.55080000 -9: X=0.71290000 Y=0.94630000 Z=0.05080000 -9: X=0.28710000 Y=0.05370000 Z=0.94920000 S NPT= 781 R0=.000100000 RMT= 2.16 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000