B LATTICE,NONEQUIV.ATOMS 10 121 I-42m MODE OF CALC=RELA unit=bohr 39.370554 39.370554 12.884720 90.000000 90.000000 90.000000 ATOM -1: X=0.08250000 Y=0.08250000 Z=0.17892000 MULT= 4 ISPLIT= 8 -1: X=0.08250000 Y=0.91750000 Z=0.82108000 -1: X=0.91750000 Y=0.91750000 Z=0.17892000 -1: X=0.91750000 Y=0.08250000 Z=0.82108000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.09108000 Y=0.25068000 Z=0.14988000 MULT= 8 ISPLIT= 8 -2: X=0.25068000 Y=0.90892000 Z=0.85012000 -2: X=0.09108000 Y=0.74932000 Z=0.85012000 -2: X=0.90892000 Y=0.74932000 Z=0.14988000 -2: X=0.74932000 Y=0.90892000 Z=0.14988000 -2: X=0.74932000 Y=0.09108000 Z=0.85012000 -2: X=0.90892000 Y=0.25068000 Z=0.85012000 -2: X=0.25068000 Y=0.09108000 Z=0.14988000 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Sn NPT= 781 R0=.000010000 RMT= 2.45 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=0.16417000 Y=0.16417000 Z=0.34980000 MULT= 4 ISPLIT= 8 -4: X=0.16417000 Y=0.83583000 Z=0.65020000 -4: X=0.83583000 Y=0.83583000 Z=0.34980000 -4: X=0.83583000 Y=0.16417000 Z=0.65020000 Sn NPT= 781 R0=.000010000 RMT= 2.45 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.32866000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.67134000 Z=0.00000000 -5: X=0.67134000 Y=0.00000000 Z=0.00000000 -5: X=0.00000000 Y=0.32866000 Z=0.00000000 Sn NPT= 781 R0=.000010000 RMT= 2.45 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 -6: X=0.32860000 Y=0.45775000 Z=0.25170000 MULT= 8 ISPLIT= 8 -6: X=0.45775000 Y=0.67140000 Z=0.74830000 -6: X=0.32860000 Y=0.54225000 Z=0.74830000 -6: X=0.67140000 Y=0.54225000 Z=0.25170000 -6: X=0.54225000 Y=0.67140000 Z=0.25170000 -6: X=0.54225000 Y=0.32860000 Z=0.74830000 -6: X=0.67140000 Y=0.45775000 Z=0.74830000 -6: X=0.45775000 Y=0.32860000 Z=0.25170000 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 -7: X=0.15900000 Y=0.40190000 Z=0.03790000 MULT= 8 ISPLIT= 8 -7: X=0.40190000 Y=0.84100000 Z=0.96210000 -7: X=0.15900000 Y=0.59810000 Z=0.96210000 -7: X=0.84100000 Y=0.59810000 Z=0.03790000 -7: X=0.59810000 Y=0.84100000 Z=0.03790000 -7: X=0.59810000 Y=0.15900000 Z=0.96210000 -7: X=0.84100000 Y=0.40190000 Z=0.96210000 -7: X=0.40190000 Y=0.15900000 Z=0.03790000 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 -8: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=-2 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 -9: X=0.28244000 Y=0.28244000 Z=0.35570000 MULT= 4 ISPLIT= 8 -9: X=0.28244000 Y=0.71756000 Z=0.64430000 -9: X=0.71756000 Y=0.71756000 Z=0.35570000 -9: X=0.71756000 Y=0.28244000 Z=0.64430000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -10: X=0.00000000 Y=0.50000000 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