CXZ LATTICE,NONEQUIV.ATOMS 12 15 B2/b MODE OF CALC=RELA unit=bohr 18.804665 37.114221 32.384237 90.000000 90.000000 75.740000 ATOM -1: X=0.64530000 Y=0.27220000 Z=0.41440000 MULT= 4 ISPLIT= 8 -1: X=0.35470000 Y=0.72780000 Z=0.58560000 -1: X=0.35470000 Y=0.22780000 Z=0.41440000 -1: X=0.64530000 Y=0.77220000 Z=0.58560000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.78970000 Y=0.42930000 Z=0.41500000 MULT= 4 ISPLIT= 8 -2: X=0.21030000 Y=0.57070000 Z=0.58500000 -2: X=0.21030000 Y=0.07070000 Z=0.41500000 -2: X=0.78970000 Y=0.92930000 Z=0.58500000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.65820000 Y=0.36420000 Z=0.27200000 MULT= 4 ISPLIT= 8 -3: X=0.34180000 Y=0.63580000 Z=0.72800000 -3: X=0.34180000 Y=0.13580000 Z=0.27200000 -3: X=0.65820000 Y=0.86420000 Z=0.72800000 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 -4: X=0.87750000 Y=0.13160000 Z=0.41100000 MULT= 4 ISPLIT= 8 -4: X=0.12250000 Y=0.86840000 Z=0.58900000 -4: X=0.12250000 Y=0.36840000 Z=0.41100000 -4: X=0.87750000 Y=0.63160000 Z=0.58900000 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 -5: X=0.83320000 Y=0.13880000 Z=0.06030000 MULT= 4 ISPLIT= 8 -5: X=0.16680000 Y=0.86120000 Z=0.93970000 -5: X=0.16680000 Y=0.36120000 Z=0.06030000 -5: X=0.83320000 Y=0.63880000 Z=0.93970000 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 -6: X=0.00000000 Y=0.25000000 Z=0.52380000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.75000000 Z=0.47620000 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=0.00000000 Y=0.25000000 Z=0.29950000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.75000000 Z=0.70050000 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=0.53140000 Y=0.05390000 Z=0.09340000 MULT= 4 ISPLIT= 8 -8: X=0.46860000 Y=0.94610000 Z=0.90660000 -8: X=0.46860000 Y=0.44610000 Z=0.09340000 -8: X=0.53140000 Y=0.55390000 Z=0.90660000 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=0.82810000 Y=0.32320000 Z=0.08440000 MULT= 4 ISPLIT= 8 -9: X=0.17190000 Y=0.67680000 Z=0.91560000 -9: X=0.17190000 Y=0.17680000 Z=0.08440000 -9: X=0.82810000 Y=0.82320000 Z=0.91560000 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 -10: X=0.66730000 Y=0.17770000 Z=0.24420000 MULT= 4 ISPLIT= 8 -10: X=0.33270000 Y=0.82230000 Z=0.75580000 -10: X=0.33270000 Y=0.32230000 Z=0.24420000 -10: X=0.66730000 Y=0.67770000 Z=0.75580000 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 -11: X=0.94390000 Y=0.44670000 Z=0.22710000 MULT= 4 ISPLIT= 8 -11: X=0.05610000 Y=0.55330000 Z=0.77290000 -11: X=0.05610000 Y=0.05330000 Z=0.22710000 -11: X=0.94390000 Y=0.94670000 Z=0.77290000 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 -12: X=0.59050000 Y=0.05410000 Z=0.42540000 MULT= 4 ISPLIT= 8 -12: X=0.40950000 Y=0.94590000 Z=0.57460000 -12: X=0.40950000 Y=0.44590000 Z=0.42540000 -12: X=0.59050000 Y=0.55410000 Z=0.57460000 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