CXZ LATTICE,NONEQUIV.ATOMS 11 15 B2/b MODE OF CALC=RELA unit=bohr 42.717259 26.229399 16.160938 90.000000 90.000000 69.081000 ATOM -1: X=0.79808000 Y=0.10903000 Z=0.17935000 MULT= 4 ISPLIT= 8 -1: X=0.20192000 Y=0.89097000 Z=0.82065000 -1: X=0.20192000 Y=0.39097000 Z=0.17935000 -1: X=0.79808000 Y=0.60903000 Z=0.82065000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.56569000 Y=0.34906000 Z=0.24577000 MULT= 4 ISPLIT= 8 -2: X=0.43431000 Y=0.65094000 Z=0.75423000 -2: X=0.43431000 Y=0.15094000 Z=0.24577000 -2: X=0.56569000 Y=0.84906000 Z=0.75423000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.83227000 Y=0.41447000 Z=0.24801000 MULT= 4 ISPLIT= 8 -3: X=0.16773000 Y=0.58553000 Z=0.75199000 -3: X=0.16773000 Y=0.08553000 Z=0.24801000 -3: X=0.83227000 Y=0.91447000 Z=0.75199000 Zr NPT= 781 R0=.000010000 RMT= 2.40 Z: 40.00000 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=0.25000000 Z=0.23844000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.76156000 Zr NPT= 781 R0=.000010000 RMT= 2.40 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.96066000 Y=0.09500000 Z=0.15128000 MULT= 4 ISPLIT= 8 -5: X=0.03934000 Y=0.90500000 Z=0.84872000 -5: X=0.03934000 Y=0.40500000 Z=0.15128000 -5: X=0.96066000 Y=0.59500000 Z=0.84872000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.93453000 Y=0.42365000 Z=0.41789000 MULT= 4 ISPLIT= 8 -6: X=0.06547000 Y=0.57635000 Z=0.58211000 -6: X=0.06547000 Y=0.07635000 Z=0.41789000 -6: X=0.93453000 Y=0.92365000 Z=0.58211000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.91701000 Y=0.37039000 Z=0.00776000 MULT= 4 ISPLIT= 8 -7: X=0.08299000 Y=0.62961000 Z=0.99224000 -7: X=0.08299000 Y=0.12961000 Z=0.00776000 -7: X=0.91701000 Y=0.87039000 Z=0.99224000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.90072000 Y=0.20750000 Z=0.35103000 MULT= 4 ISPLIT= 8 -8: X=0.09928000 Y=0.79250000 Z=0.64897000 -8: X=0.09928000 Y=0.29250000 Z=0.35103000 -8: X=0.90072000 Y=0.70750000 Z=0.64897000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.71937000 Y=0.39050000 Z=0.28719000 MULT= 4 ISPLIT= 8 -9: X=0.28063000 Y=0.60950000 Z=0.71281000 -9: X=0.28063000 Y=0.10950000 Z=0.28719000 -9: X=0.71937000 Y=0.89050000 Z=0.71281000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.67531000 Y=0.17081000 Z=0.47654000 MULT= 4 ISPLIT= 8 -10: X=0.32469000 Y=0.82919000 Z=0.52346000 -10: X=0.32469000 Y=0.32919000 Z=0.47654000 -10: X=0.67531000 Y=0.67081000 Z=0.52346000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.64733000 Y=0.10488000 Z=0.06193000 MULT= 4 ISPLIT= 8 -11: X=0.35267000 Y=0.89512000 Z=0.93807000 -11: X=0.35267000 Y=0.39512000 Z=0.06193000 -11: X=0.64733000 Y=0.60488000 Z=0.93807000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000