R LATTICE,NONEQUIV.ATOMS 10 148 R-3 MODE OF CALC=RELA unit=bohr 17.582580 17.582580 66.832621 90.000000 90.000000120.000000 ATOM -1: X=0.19175000 Y=0.04748000 Z=0.85851000 MULT= 6 ISPLIT= 8 -1: X=0.80825000 Y=0.95252000 Z=0.14149000 -1: X=0.04748000 Y=0.85851000 Z=0.19175000 -1: X=0.95252000 Y=0.14149000 Z=0.80825000 -1: X=0.85851000 Y=0.19175000 Z=0.04748000 -1: X=0.14149000 Y=0.80825000 Z=0.95252000 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=0.57625000 Y=0.24726000 Z=0.39062000 MULT= 6 ISPLIT= 8 -2: X=0.42375000 Y=0.75274000 Z=0.60938000 -2: X=0.24726000 Y=0.39062000 Z=0.57625000 -2: X=0.75274000 Y=0.60938000 Z=0.42375000 -2: X=0.39062000 Y=0.57625000 Z=0.24726000 -2: X=0.60938000 Y=0.42375000 Z=0.75274000 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 -3: X=0.63058000 Y=0.47989000 Z=0.29746000 MULT= 6 ISPLIT= 8 -3: X=0.36942000 Y=0.52011000 Z=0.70254000 -3: X=0.47989000 Y=0.29746000 Z=0.63058000 -3: X=0.52011000 Y=0.70254000 Z=0.36942000 -3: X=0.29746000 Y=0.63058000 Z=0.47989000 -3: X=0.70254000 Y=0.36942000 Z=0.52011000 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=0.34608000 Y=0.73937000 Z=0.99411000 MULT= 6 ISPLIT= 8 -4: X=0.65392000 Y=0.26063000 Z=0.00589000 -4: X=0.73937000 Y=0.99411000 Z=0.34608000 -4: X=0.26063000 Y=0.00589000 Z=0.65392000 -4: X=0.99411000 Y=0.34608000 Z=0.73937000 -4: X=0.00589000 Y=0.65392000 Z=0.26063000 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 -5: X=0.29904000 Y=0.56069000 Z=0.90728000 MULT= 6 ISPLIT= 8 -5: X=0.70096000 Y=0.43931000 Z=0.09272000 -5: X=0.56069000 Y=0.90728000 Z=0.29904000 -5: X=0.43931000 Y=0.09272000 Z=0.70096000 -5: X=0.90728000 Y=0.29904000 Z=0.56069000 -5: X=0.09272000 Y=0.70096000 Z=0.43931000 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=0.16981000 Y=0.44855000 Z=0.78463000 MULT= 6 ISPLIT= 8 -6: X=0.83019000 Y=0.55145000 Z=0.21537000 -6: X=0.44855000 Y=0.78463000 Z=0.16981000 -6: X=0.55145000 Y=0.21537000 Z=0.83019000 -6: X=0.78463000 Y=0.16981000 Z=0.44855000 -6: X=0.21537000 Y=0.83019000 Z=0.55145000 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 -7: X=0.35259000 Y=0.35259000 Z=0.35259000 MULT= 2 ISPLIT= 4 -7: X=0.64741000 Y=0.64741000 Z=0.64741000 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=0.08498000 Y=0.08498000 Z=0.08498000 MULT= 2 ISPLIT= 4 -8: X=0.91502000 Y=0.91502000 Z=0.91502000 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=0.16848000 Y=0.16848000 Z=0.16848000 MULT= 2 ISPLIT= 4 -9: X=0.83152000 Y=0.83152000 Z=0.83152000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.26950000 Y=0.26950000 Z=0.26950000 MULT= 2 ISPLIT= 4 -10: X=0.73050000 Y=0.73050000 Z=0.73050000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000