CXZ LATTICE,NONEQUIV.ATOMS 11 15 B2/b MODE OF CALC=RELA unit=bohr 39.844498 24.942873 15.338718 90.000000 90.000000 67.165000 ATOM -1: X=0.79551000 Y=0.11379000 Z=0.17959000 MULT= 4 ISPLIT= 8 -1: X=0.20449000 Y=0.88621000 Z=0.82041000 -1: X=0.20449000 Y=0.38621000 Z=0.17959000 -1: X=0.79551000 Y=0.61379000 Z=0.82041000 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=0.56458000 Y=0.35107000 Z=0.23713000 MULT= 4 ISPLIT= 8 -2: X=0.43542000 Y=0.64893000 Z=0.76287000 -2: X=0.43542000 Y=0.14893000 Z=0.23713000 -2: X=0.56458000 Y=0.85107000 Z=0.76287000 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=0.83273000 Y=0.41688000 Z=0.24633000 MULT= 4 ISPLIT= 8 -3: X=0.16727000 Y=0.58312000 Z=0.75367000 -3: X=0.16727000 Y=0.08312000 Z=0.24633000 -3: X=0.83273000 Y=0.91688000 Z=0.75367000 Ti NPT= 781 R0=.000050000 RMT= 2.30 Z: 22.00000 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=0.23580000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.76420000 Ti NPT= 781 R0=.000050000 RMT= 2.30 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.95969000 Y=0.10653000 Z=0.15027000 MULT= 4 ISPLIT= 8 -5: X=0.04031000 Y=0.89347000 Z=0.84973000 -5: X=0.04031000 Y=0.39347000 Z=0.15027000 -5: X=0.95969000 Y=0.60653000 Z=0.84973000 S NPT= 781 R0=.000100000 RMT= 1.94 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.93148000 Y=0.41827000 Z=0.41391000 MULT= 4 ISPLIT= 8 -6: X=0.06852000 Y=0.58173000 Z=0.58609000 -6: X=0.06852000 Y=0.08173000 Z=0.41391000 -6: X=0.93148000 Y=0.91827000 Z=0.58609000 S NPT= 781 R0=.000100000 RMT= 1.94 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.91483000 Y=0.37073000 Z=0.01591000 MULT= 4 ISPLIT= 8 -7: X=0.08517000 Y=0.62927000 Z=0.98409000 -7: X=0.08517000 Y=0.12927000 Z=0.01591000 -7: X=0.91483000 Y=0.87073000 Z=0.98409000 S NPT= 781 R0=.000100000 RMT= 1.94 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.90355000 Y=0.20992000 Z=0.33482000 MULT= 4 ISPLIT= 8 -8: X=0.09645000 Y=0.79008000 Z=0.66518000 -8: X=0.09645000 Y=0.29008000 Z=0.33482000 -8: X=0.90355000 Y=0.70992000 Z=0.66518000 S NPT= 781 R0=.000100000 RMT= 1.94 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.72068000 Y=0.39763000 Z=0.28477000 MULT= 4 ISPLIT= 8 -9: X=0.27932000 Y=0.60237000 Z=0.71523000 -9: X=0.27932000 Y=0.10237000 Z=0.28477000 -9: X=0.72068000 Y=0.89763000 Z=0.71523000 S NPT= 781 R0=.000100000 RMT= 1.94 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.67315000 Y=0.16087000 Z=0.48352000 MULT= 4 ISPLIT= 8 -10: X=0.32685000 Y=0.83913000 Z=0.51648000 -10: X=0.32685000 Y=0.33913000 Z=0.48352000 -10: X=0.67315000 Y=0.66087000 Z=0.51648000 S NPT= 781 R0=.000100000 RMT= 1.94 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.64753000 Y=0.09927000 Z=0.04661000 MULT= 4 ISPLIT= 8 -11: X=0.35247000 Y=0.90073000 Z=0.95339000 -11: X=0.35247000 Y=0.40073000 Z=0.04661000 -11: X=0.64753000 Y=0.59927000 Z=0.95339000 S NPT= 781 R0=.000100000 RMT= 1.94 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000