R LATTICE,NONEQUIV.ATOMS 12 167 R-3c MODE OF CALC=RELA unit=bohr 17.640972 17.640972158.056692 90.000000 90.000000120.000000 ATOM -1: X=0.38422000 Y=0.23072000 Z=0.05331000 MULT=12 ISPLIT= 8 -1: X=0.61578000 Y=0.76928000 Z=0.94669000 -1: X=0.23072000 Y=0.05331000 Z=0.38422000 -1: X=0.76928000 Y=0.94669000 Z=0.61578000 -1: X=0.88422000 Y=0.55331000 Z=0.73072000 -1: X=0.11578000 Y=0.44669000 Z=0.26928000 -1: X=0.05331000 Y=0.38422000 Z=0.23072000 -1: X=0.94669000 Y=0.61578000 Z=0.76928000 -1: X=0.55331000 Y=0.73072000 Z=0.88422000 -1: X=0.44669000 Y=0.26928000 Z=0.11578000 -1: X=0.73072000 Y=0.88422000 Z=0.55331000 -1: X=0.26928000 Y=0.11578000 Z=0.44669000 Mo NPT= 781 R0=.000010000 RMT= 2.42 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.41601000 Y=0.08399000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.58399000 Y=0.91601000 Z=0.75000000 -2: X=0.08399000 Y=0.25000000 Z=0.41601000 -2: X=0.91601000 Y=0.75000000 Z=0.58399000 -2: X=0.25000000 Y=0.41601000 Z=0.08399000 -2: X=0.75000000 Y=0.58399000 Z=0.91601000 Mo NPT= 781 R0=.000010000 RMT= 2.42 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.21281000 Y=0.01858000 Z=0.88897000 MULT=12 ISPLIT= 8 -3: X=0.78719000 Y=0.98142000 Z=0.11103000 -3: X=0.01858000 Y=0.88897000 Z=0.21281000 -3: X=0.98142000 Y=0.11103000 Z=0.78719000 -3: X=0.71281000 Y=0.38897000 Z=0.51858000 -3: X=0.28719000 Y=0.61103000 Z=0.48142000 -3: X=0.88897000 Y=0.21281000 Z=0.01858000 -3: X=0.11103000 Y=0.78719000 Z=0.98142000 -3: X=0.38897000 Y=0.51858000 Z=0.71281000 -3: X=0.61103000 Y=0.48142000 Z=0.28719000 -3: X=0.51858000 Y=0.71281000 Z=0.38897000 -3: X=0.48142000 Y=0.28719000 Z=0.61103000 Mo NPT= 781 R0=.000010000 RMT= 2.42 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.02988000 Y=0.16993000 Z=0.83889000 MULT=12 ISPLIT= 8 -4: X=0.97012000 Y=0.83007000 Z=0.16111000 -4: X=0.16993000 Y=0.83889000 Z=0.02988000 -4: X=0.83007000 Y=0.16111000 Z=0.97012000 -4: X=0.52988000 Y=0.33889000 Z=0.66993000 -4: X=0.47012000 Y=0.66111000 Z=0.33007000 -4: X=0.83889000 Y=0.02988000 Z=0.16993000 -4: X=0.16111000 Y=0.97012000 Z=0.83007000 -4: X=0.33889000 Y=0.66993000 Z=0.52988000 -4: X=0.66111000 Y=0.33007000 Z=0.47012000 -4: X=0.66993000 Y=0.52988000 Z=0.33889000 -4: X=0.33007000 Y=0.47012000 Z=0.66111000 Mo NPT= 781 R0=.000010000 RMT= 2.42 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.53439000 Y=0.93439000 Z=0.20769000 MULT=12 ISPLIT= 8 -5: X=0.46561000 Y=0.06561000 Z=0.79231000 -5: X=0.93439000 Y=0.20769000 Z=0.53439000 -5: X=0.06561000 Y=0.79231000 Z=0.46561000 -5: X=0.03439000 Y=0.70769000 Z=0.43439000 -5: X=0.96561000 Y=0.29231000 Z=0.56561000 -5: X=0.20769000 Y=0.53439000 Z=0.93439000 -5: X=0.79231000 Y=0.46561000 Z=0.06561000 -5: X=0.70769000 Y=0.43439000 Z=0.03439000 -5: X=0.29231000 Y=0.56561000 Z=0.96561000 -5: X=0.43439000 Y=0.03439000 Z=0.70769000 -5: X=0.56561000 Y=0.96561000 Z=0.29231000 S NPT= 781 R0=.000100000 RMT= 2.08 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=0.94500000 Y=0.55500000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.05500000 Y=0.44500000 Z=0.75000000 -6: X=0.55500000 Y=0.25000000 Z=0.94500000 -6: X=0.44500000 Y=0.75000000 Z=0.05500000 -6: X=0.25000000 Y=0.94500000 Z=0.55500000 -6: X=0.75000000 Y=0.05500000 Z=0.44500000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.07719000 Y=0.32259000 Z=0.71329000 MULT=12 ISPLIT= 8 -7: X=0.92281000 Y=0.67741000 Z=0.28671000 -7: X=0.32259000 Y=0.71329000 Z=0.07719000 -7: X=0.67741000 Y=0.28671000 Z=0.92281000 -7: X=0.57719000 Y=0.21329000 Z=0.82259000 -7: X=0.42281000 Y=0.78671000 Z=0.17741000 -7: X=0.71329000 Y=0.07719000 Z=0.32259000 -7: X=0.28671000 Y=0.92281000 Z=0.67741000 -7: X=0.21329000 Y=0.82259000 Z=0.57719000 -7: X=0.78671000 Y=0.17741000 Z=0.42281000 -7: X=0.82259000 Y=0.57719000 Z=0.21329000 -7: X=0.17741000 Y=0.42281000 Z=0.78671000 S NPT= 781 R0=.000100000 RMT= 2.08 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=0.22438000 Y=0.48288000 Z=0.83358000 MULT=12 ISPLIT= 8 -8: X=0.77562000 Y=0.51712000 Z=0.16642000 -8: X=0.48288000 Y=0.83358000 Z=0.22438000 -8: X=0.51712000 Y=0.16642000 Z=0.77562000 -8: X=0.72438000 Y=0.33358000 Z=0.98288000 -8: X=0.27562000 Y=0.66642000 Z=0.01712000 -8: X=0.83358000 Y=0.22438000 Z=0.48288000 -8: X=0.16642000 Y=0.77562000 Z=0.51712000 -8: X=0.33358000 Y=0.98288000 Z=0.72438000 -8: X=0.66642000 Y=0.01712000 Z=0.27562000 -8: X=0.98288000 Y=0.72438000 Z=0.33358000 -8: X=0.01712000 Y=0.27562000 Z=0.66642000 S NPT= 781 R0=.000100000 RMT= 2.08 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=0.20064000 Y=0.20064000 Z=0.20064000 MULT= 4 ISPLIT= 4 -9: X=0.79936000 Y=0.79936000 Z=0.79936000 -9: X=0.70064000 Y=0.70064000 Z=0.70064000 -9: X=0.29936000 Y=0.29936000 Z=0.29936000 S NPT= 781 R0=.000100000 RMT= 2.08 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=0.06227000 Y=0.06227000 Z=0.06227000 MULT= 4 ISPLIT= 4 -10: X=0.93773000 Y=0.93773000 Z=0.93773000 -10: X=0.56227000 Y=0.56227000 Z=0.56227000 -10: X=0.43773000 Y=0.43773000 Z=0.43773000 S NPT= 781 R0=.000100000 RMT= 2.08 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=0.10096000 Y=0.10096000 Z=0.10096000 MULT= 4 ISPLIT= 4 -11: X=0.89904000 Y=0.89904000 Z=0.89904000 -11: X=0.60096000 Y=0.60096000 Z=0.60096000 -11: X=0.39904000 Y=0.39904000 Z=0.39904000 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 -12: X=0.15969000 Y=0.15969000 Z=0.15969000 MULT= 4 ISPLIT= 4 -12: X=0.84031000 Y=0.84031000 Z=0.84031000 -12: X=0.65969000 Y=0.65969000 Z=0.65969000 -12: X=0.34031000 Y=0.34031000 Z=0.34031000 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