CXZ LATTICE,NONEQUIV.ATOMS 11 15 B2/b MODE OF CALC=RELA unit=bohr 28.636910 32.905801 19.655042 90.000000 90.000000 66.430000 ATOM -1: X=0.90880000 Y=0.32540000 Z=0.35870000 MULT= 4 ISPLIT= 8 -1: X=0.09120000 Y=0.67460000 Z=0.64130000 -1: X=0.09120000 Y=0.17460000 Z=0.35870000 -1: X=0.90880000 Y=0.82540000 Z=0.64130000 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=0.59640000 Y=0.07690000 Z=0.10000000 MULT= 4 ISPLIT= 8 -2: X=0.40360000 Y=0.92310000 Z=0.90000000 -2: X=0.40360000 Y=0.42310000 Z=0.10000000 -2: X=0.59640000 Y=0.57690000 Z=0.90000000 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 -3: X=0.91600000 Y=0.41800000 Z=0.11980000 MULT= 4 ISPLIT= 8 -3: X=0.08400000 Y=0.58200000 Z=0.88020000 -3: X=0.08400000 Y=0.08200000 Z=0.11980000 -3: X=0.91600000 Y=0.91800000 Z=0.88020000 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=0.74730000 Y=0.26690000 Z=0.35290000 MULT= 4 ISPLIT= 8 -4: X=0.25270000 Y=0.73310000 Z=0.64710000 -4: X=0.25270000 Y=0.23310000 Z=0.35290000 -4: X=0.74730000 Y=0.76690000 Z=0.64710000 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=0.80410000 Y=0.08230000 Z=0.05710000 MULT= 4 ISPLIT= 8 -5: X=0.19590000 Y=0.91770000 Z=0.94290000 -5: X=0.19590000 Y=0.41770000 Z=0.05710000 -5: X=0.80410000 Y=0.58230000 Z=0.94290000 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=0.69480000 Y=0.44530000 Z=0.16170000 MULT= 4 ISPLIT= 8 -6: X=0.30520000 Y=0.55470000 Z=0.83830000 -6: X=0.30520000 Y=0.05470000 Z=0.16170000 -6: X=0.69480000 Y=0.94530000 Z=0.83830000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.70350000 Y=0.09690000 Z=0.35710000 MULT= 4 ISPLIT= 8 -7: X=0.29650000 Y=0.90310000 Z=0.64290000 -7: X=0.29650000 Y=0.40310000 Z=0.35710000 -7: X=0.70350000 Y=0.59690000 Z=0.64290000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.88300000 Y=0.24060000 Z=0.09460000 MULT= 4 ISPLIT= 8 -8: X=0.11700000 Y=0.75940000 Z=0.90540000 -8: X=0.11700000 Y=0.25940000 Z=0.09460000 -8: X=0.88300000 Y=0.74060000 Z=0.90540000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.61160000 Y=0.26520000 Z=0.11950000 MULT= 4 ISPLIT= 8 -9: X=0.38840000 Y=0.73480000 Z=0.88050000 -9: X=0.38840000 Y=0.23480000 Z=0.11950000 -9: X=0.61160000 Y=0.76520000 Z=0.88050000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.97390000 Y=0.58240000 Z=0.14210000 MULT= 4 ISPLIT= 8 -10: X=0.02610000 Y=0.41760000 Z=0.85790000 -10: X=0.02610000 Y=0.91760000 Z=0.14210000 -10: X=0.97390000 Y=0.08240000 Z=0.85790000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.93880000 Y=0.08870000 Z=0.36620000 MULT= 4 ISPLIT= 8 -11: X=0.06120000 Y=0.91130000 Z=0.63380000 -11: X=0.06120000 Y=0.41130000 Z=0.36620000 -11: X=0.93880000 Y=0.58870000 Z=0.63380000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000