R LATTICE,NONEQUIV.ATOMS 9 167 R-3c MODE OF CALC=RELA unit=bohr 17.954667 17.954667106.618161 90.000000 90.000000120.000000 ATOM -1: X=0.11353000 Y=0.11353000 Z=0.11353000 MULT= 4 ISPLIT= 4 -1: X=0.88647000 Y=0.88647000 Z=0.88647000 -1: X=0.61353000 Y=0.61353000 Z=0.61353000 -1: X=0.38647000 Y=0.38647000 Z=0.38647000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.36909000 Y=0.21657000 Z=0.04332000 MULT=12 ISPLIT= 8 -2: X=0.63091000 Y=0.78343000 Z=0.95668000 -2: X=0.21657000 Y=0.04332000 Z=0.36909000 -2: X=0.78343000 Y=0.95668000 Z=0.63091000 -2: X=0.86909000 Y=0.54332000 Z=0.71657000 -2: X=0.13091000 Y=0.45668000 Z=0.28343000 -2: X=0.04332000 Y=0.36909000 Z=0.21657000 -2: X=0.95668000 Y=0.63091000 Z=0.78343000 -2: X=0.54332000 Y=0.71657000 Z=0.86909000 -2: X=0.45668000 Y=0.28343000 Z=0.13091000 -2: X=0.71657000 Y=0.86909000 Z=0.54332000 -2: X=0.28343000 Y=0.13091000 Z=0.45668000 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=0.41342000 Y=0.08658000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.58658000 Y=0.91342000 Z=0.75000000 -3: X=0.08658000 Y=0.25000000 Z=0.41342000 -3: X=0.91342000 Y=0.75000000 Z=0.58658000 -3: X=0.25000000 Y=0.41342000 Z=0.08658000 -3: X=0.75000000 Y=0.58658000 Z=0.91342000 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 -4: X=0.19160000 Y=0.00249000 Z=0.86669000 MULT=12 ISPLIT= 8 -4: X=0.80840000 Y=0.99751000 Z=0.13331000 -4: X=0.00249000 Y=0.86669000 Z=0.19160000 -4: X=0.99751000 Y=0.13331000 Z=0.80840000 -4: X=0.69160000 Y=0.36669000 Z=0.50249000 -4: X=0.30840000 Y=0.63331000 Z=0.49751000 -4: X=0.86669000 Y=0.19160000 Z=0.00249000 -4: X=0.13331000 Y=0.80840000 Z=0.99751000 -4: X=0.36669000 Y=0.50249000 Z=0.69160000 -4: X=0.63331000 Y=0.49751000 Z=0.30840000 -4: X=0.50249000 Y=0.69160000 Z=0.36669000 -4: X=0.49751000 Y=0.30840000 Z=0.63331000 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=0.51615000 Y=0.92644000 Z=0.19878000 MULT=12 ISPLIT= 8 -5: X=0.48385000 Y=0.07356000 Z=0.80122000 -5: X=0.92644000 Y=0.19878000 Z=0.51615000 -5: X=0.07356000 Y=0.80122000 Z=0.48385000 -5: X=0.01615000 Y=0.69878000 Z=0.42644000 -5: X=0.98385000 Y=0.30122000 Z=0.57356000 -5: X=0.19878000 Y=0.51615000 Z=0.92644000 -5: X=0.80122000 Y=0.48385000 Z=0.07356000 -5: X=0.69878000 Y=0.42644000 Z=0.01615000 -5: X=0.30122000 Y=0.57356000 Z=0.98385000 -5: X=0.42644000 Y=0.01615000 Z=0.69878000 -5: X=0.57356000 Y=0.98385000 Z=0.30122000 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=0.94995000 Y=0.55005000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.05005000 Y=0.44995000 Z=0.75000000 -6: X=0.55005000 Y=0.25000000 Z=0.94995000 -6: X=0.44995000 Y=0.75000000 Z=0.05005000 -6: X=0.25000000 Y=0.94995000 Z=0.55005000 -6: X=0.75000000 Y=0.05005000 Z=0.44995000 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=0.04939000 Y=0.29777000 Z=0.70270000 MULT=12 ISPLIT= 8 -7: X=0.95061000 Y=0.70223000 Z=0.29730000 -7: X=0.29777000 Y=0.70270000 Z=0.04939000 -7: X=0.70223000 Y=0.29730000 Z=0.95061000 -7: X=0.54939000 Y=0.20270000 Z=0.79777000 -7: X=0.45061000 Y=0.79730000 Z=0.20223000 -7: X=0.70270000 Y=0.04939000 Z=0.29777000 -7: X=0.29730000 Y=0.95061000 Z=0.70223000 -7: X=0.20270000 Y=0.79777000 Z=0.54939000 -7: X=0.79730000 Y=0.20223000 Z=0.45061000 -7: X=0.79777000 Y=0.54939000 Z=0.20270000 -7: X=0.20223000 Y=0.45061000 Z=0.79730000 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=0.17671000 Y=0.17671000 Z=0.17671000 MULT= 4 ISPLIT= 4 -8: X=0.82329000 Y=0.82329000 Z=0.82329000 -8: X=0.67671000 Y=0.67671000 Z=0.67671000 -8: X=0.32329000 Y=0.32329000 Z=0.32329000 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=0.05313000 Y=0.05313000 Z=0.05313000 MULT= 4 ISPLIT= 4 -9: X=0.94687000 Y=0.94687000 Z=0.94687000 -9: X=0.55313000 Y=0.55313000 Z=0.55313000 -9: X=0.44687000 Y=0.44687000 Z=0.44687000 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