CXZ LATTICE,NONEQUIV.ATOMS 11 15 B2/b MODE OF CALC=RELA unit=bohr 39.514173 24.264084 14.959072 90.000000 90.000000 67.800000 ATOM -1: X=0.83275000 Y=0.41618000 Z=0.24710000 MULT= 4 ISPLIT= 8 -1: X=0.16725000 Y=0.58382000 Z=0.75290000 -1: X=0.16725000 Y=0.08382000 Z=0.24710000 -1: X=0.83275000 Y=0.91618000 Z=0.75290000 Ti NPT= 781 R0=.000050000 RMT= 2.31 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 -2: X=0.00000000 Y=0.25000000 Z=0.23657000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.76343000 Ti NPT= 781 R0=.000050000 RMT= 2.31 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 -3: X=0.72082000 Y=0.39396000 Z=0.28850000 MULT= 4 ISPLIT= 8 -3: X=0.27918000 Y=0.60604000 Z=0.71150000 -3: X=0.27918000 Y=0.10604000 Z=0.28850000 -3: X=0.72082000 Y=0.89396000 Z=0.71150000 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 -4: X=0.93127000 Y=0.42097000 Z=0.41856000 MULT= 4 ISPLIT= 8 -4: X=0.06873000 Y=0.57903000 Z=0.58144000 -4: X=0.06873000 Y=0.07903000 Z=0.41856000 -4: X=0.93127000 Y=0.92097000 Z=0.58144000 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 -5: X=0.90383000 Y=0.20519000 Z=0.33902000 MULT= 4 ISPLIT= 8 -5: X=0.09617000 Y=0.79481000 Z=0.66098000 -5: X=0.09617000 Y=0.29481000 Z=0.33902000 -5: X=0.90383000 Y=0.70519000 Z=0.66098000 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=0.91434000 Y=0.37035000 Z=0.01025000 MULT= 4 ISPLIT= 8 -6: X=0.08566000 Y=0.62965000 Z=0.98975000 -6: X=0.08566000 Y=0.12965000 Z=0.01025000 -6: X=0.91434000 Y=0.87035000 Z=0.98975000 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=0.96057000 Y=0.10046000 Z=0.14934000 MULT= 4 ISPLIT= 8 -7: X=0.03943000 Y=0.89954000 Z=0.85066000 -7: X=0.03943000 Y=0.39954000 Z=0.14934000 -7: X=0.96057000 Y=0.60046000 Z=0.85066000 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=0.67362000 Y=0.16541000 Z=0.47969000 MULT= 4 ISPLIT= 8 -8: X=0.32638000 Y=0.83459000 Z=0.52031000 -8: X=0.32638000 Y=0.33459000 Z=0.47969000 -8: X=0.67362000 Y=0.66541000 Z=0.52031000 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=0.64769000 Y=0.09905000 Z=0.05516000 MULT= 4 ISPLIT= 8 -9: X=0.35231000 Y=0.90095000 Z=0.94484000 -9: X=0.35231000 Y=0.40095000 Z=0.05516000 -9: X=0.64769000 Y=0.59905000 Z=0.94484000 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=0.79686000 Y=0.11318000 Z=0.17888000 MULT= 4 ISPLIT= 8 -10: X=0.20314000 Y=0.88682000 Z=0.82112000 -10: X=0.20314000 Y=0.38682000 Z=0.17888000 -10: X=0.79686000 Y=0.61318000 Z=0.82112000 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=0.56881000 Y=0.35117000 Z=0.23920000 MULT= 4 ISPLIT= 8 -11: X=0.43119000 Y=0.64883000 Z=0.76080000 -11: X=0.43119000 Y=0.14883000 Z=0.23920000 -11: X=0.56881000 Y=0.85117000 Z=0.76080000 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