R LATTICE,NONEQUIV.ATOMS 9 148 R-3 MODE OF CALC=RELA unit=bohr 17.948808 17.948808 72.484035 90.000000 90.000000120.000000 ATOM -1: X=0.31761000 Y=0.12595000 Z=0.99849000 MULT= 6 ISPLIT= 8 -1: X=0.68239000 Y=0.87405000 Z=0.00151000 -1: X=0.12595000 Y=0.99849000 Z=0.31761000 -1: X=0.87405000 Y=0.00151000 Z=0.68239000 -1: X=0.99849000 Y=0.31761000 Z=0.12595000 -1: X=0.00151000 Y=0.68239000 Z=0.87405000 Mo NPT= 781 R0=.000010000 RMT= 2.37 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=0.10445000 Y=0.24080000 Z=0.91704000 MULT= 6 ISPLIT= 8 -2: X=0.89555000 Y=0.75920000 Z=0.08296000 -2: X=0.24080000 Y=0.91704000 Z=0.10445000 -2: X=0.75920000 Y=0.08296000 Z=0.89555000 -2: X=0.91704000 Y=0.10445000 Z=0.24080000 -2: X=0.08296000 Y=0.89555000 Z=0.75920000 Mo NPT= 781 R0=.000010000 RMT= 2.37 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=0.20036000 Y=0.01034000 Z=0.87822000 MULT= 6 ISPLIT= 8 -3: X=0.79964000 Y=0.98966000 Z=0.12178000 -3: X=0.01034000 Y=0.87822000 Z=0.20036000 -3: X=0.98966000 Y=0.12178000 Z=0.79964000 -3: X=0.87822000 Y=0.20036000 Z=0.01034000 -3: X=0.12178000 Y=0.79964000 Z=0.98966000 Mo NPT= 781 R0=.000010000 RMT= 2.37 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=0.18505000 Y=0.43535000 Z=0.80755000 MULT= 6 ISPLIT= 8 -4: X=0.81495000 Y=0.56465000 Z=0.19245000 -4: X=0.43535000 Y=0.80755000 Z=0.18505000 -4: X=0.56465000 Y=0.19245000 Z=0.81495000 -4: X=0.80755000 Y=0.18505000 Z=0.43535000 -4: X=0.19245000 Y=0.81495000 Z=0.56465000 Se NPT= 781 R0=.000050000 RMT= 2.37 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 -5: X=0.57966000 Y=0.94608000 Z=0.20815000 MULT= 6 ISPLIT= 8 -5: X=0.42034000 Y=0.05392000 Z=0.79185000 -5: X=0.94608000 Y=0.20815000 Z=0.57966000 -5: X=0.05392000 Y=0.79185000 Z=0.42034000 -5: X=0.20815000 Y=0.57966000 Z=0.94608000 -5: X=0.79185000 Y=0.42034000 Z=0.05392000 Se NPT= 781 R0=.000050000 RMT= 2.37 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=0.06877000 Y=0.32613000 Z=0.69147000 MULT= 6 ISPLIT= 8 -6: X=0.93123000 Y=0.67387000 Z=0.30853000 -6: X=0.32613000 Y=0.69147000 Z=0.06877000 -6: X=0.67387000 Y=0.30853000 Z=0.93123000 -6: X=0.69147000 Y=0.06877000 Z=0.32613000 -6: X=0.30853000 Y=0.93123000 Z=0.67387000 Se NPT= 781 R0=.000050000 RMT= 2.37 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=0.19977000 Y=0.19977000 Z=0.19977000 MULT= 2 ISPLIT= 4 -7: X=0.80023000 Y=0.80023000 Z=0.80023000 Se NPT= 781 R0=.000050000 RMT= 2.37 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=0.29565000 Y=0.29565000 Z=0.29565000 MULT= 2 ISPLIT= 4 -8: X=0.70435000 Y=0.70435000 Z=0.70435000 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 -9: X=0.42332000 Y=0.42332000 Z=0.42332000 MULT= 2 ISPLIT= 4 -9: X=0.57668000 Y=0.57668000 Z=0.57668000 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