CXZ LATTICE,NONEQUIV.ATOMS 9 15 B2/b MODE OF CALC=RELA unit=bohr 23.409171 30.272090 9.650453 90.000000 90.000000 73.846000 ATOM -1: X=0.88052000 Y=0.53699000 Z=0.24747000 MULT= 4 ISPLIT= 8 -1: X=0.11948000 Y=0.46301000 Z=0.75253000 -1: X=0.11948000 Y=0.96301000 Z=0.24747000 -1: X=0.88052000 Y=0.03699000 Z=0.75253000 Y NPT= 781 R0=.000010000 RMT= 2.23 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.62771000 Y=0.12674000 Z=0.27797000 MULT= 4 ISPLIT= 8 -2: X=0.37229000 Y=0.87326000 Z=0.72203000 -2: X=0.37229000 Y=0.37326000 Z=0.27797000 -2: X=0.62771000 Y=0.62674000 Z=0.72203000 Te NPT= 781 R0=.000010000 RMT= 1.85 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.87831000 Y=0.20018000 Z=0.22381000 MULT= 4 ISPLIT= 8 -3: X=0.12169000 Y=0.79982000 Z=0.77619000 -3: X=0.12169000 Y=0.29982000 Z=0.22381000 -3: X=0.87831000 Y=0.70018000 Z=0.77619000 Te NPT= 781 R0=.000010000 RMT= 1.85 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.75075000 Y=0.12829000 Z=0.05950000 MULT= 4 ISPLIT= 8 -4: X=0.24925000 Y=0.87171000 Z=0.94050000 -4: X=0.24925000 Y=0.37171000 Z=0.05950000 -4: X=0.75075000 Y=0.62829000 Z=0.94050000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.79262000 Y=0.44606000 Z=0.04280000 MULT= 4 ISPLIT= 8 -5: X=0.20738000 Y=0.55394000 Z=0.95720000 -5: X=0.20738000 Y=0.05394000 Z=0.04280000 -5: X=0.79262000 Y=0.94606000 Z=0.95720000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.56952000 Y=0.04553000 Z=0.10980000 MULT= 4 ISPLIT= 8 -6: X=0.43048000 Y=0.95447000 Z=0.89020000 -6: X=0.43048000 Y=0.45447000 Z=0.10980000 -6: X=0.56952000 Y=0.54553000 Z=0.89020000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.97470000 Y=0.09587000 Z=0.08470000 MULT= 4 ISPLIT= 8 -7: X=0.02530000 Y=0.90413000 Z=0.91530000 -7: X=0.02530000 Y=0.40413000 Z=0.08470000 -7: X=0.97470000 Y=0.59587000 Z=0.91530000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.64910000 Y=0.33106000 Z=0.05700000 MULT= 4 ISPLIT= 8 -8: X=0.35090000 Y=0.66894000 Z=0.94300000 -8: X=0.35090000 Y=0.16894000 Z=0.05700000 -8: X=0.64910000 Y=0.83106000 Z=0.94300000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.25000000 Z=0.35290000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.75000000 Z=0.64710000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000