R LATTICE,NONEQUIV.ATOMS 9 167 R-3c MODE OF CALC=RELA unit=bohr 17.825031 17.825031106.334887 90.000000 90.000000120.000000 ATOM -1: X=0.36939000 Y=0.21779000 Z=0.04159000 MULT=12 ISPLIT= 8 -1: X=0.63061000 Y=0.78221000 Z=0.95841000 -1: X=0.21779000 Y=0.04159000 Z=0.36939000 -1: X=0.78221000 Y=0.95841000 Z=0.63061000 -1: X=0.86939000 Y=0.54159000 Z=0.71779000 -1: X=0.13061000 Y=0.45841000 Z=0.28221000 -1: X=0.04159000 Y=0.36939000 Z=0.21779000 -1: X=0.95841000 Y=0.63061000 Z=0.78221000 -1: X=0.54159000 Y=0.71779000 Z=0.86939000 -1: X=0.45841000 Y=0.28221000 Z=0.13061000 -1: X=0.71779000 Y=0.86939000 Z=0.54159000 -1: X=0.28221000 Y=0.13061000 Z=0.45841000 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=0.41450000 Y=0.08550000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.58550000 Y=0.91450000 Z=0.75000000 -2: X=0.08550000 Y=0.25000000 Z=0.41450000 -2: X=0.91450000 Y=0.75000000 Z=0.58550000 -2: X=0.25000000 Y=0.41450000 Z=0.08550000 -2: X=0.75000000 Y=0.58550000 Z=0.91450000 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=0.19280000 Y=0.00160000 Z=0.86680000 MULT=12 ISPLIT= 8 -3: X=0.80720000 Y=0.99840000 Z=0.13320000 -3: X=0.00160000 Y=0.86680000 Z=0.19280000 -3: X=0.99840000 Y=0.13320000 Z=0.80720000 -3: X=0.69280000 Y=0.36680000 Z=0.50160000 -3: X=0.30720000 Y=0.63320000 Z=0.49840000 -3: X=0.86680000 Y=0.19280000 Z=0.00160000 -3: X=0.13320000 Y=0.80720000 Z=0.99840000 -3: X=0.36680000 Y=0.50160000 Z=0.69280000 -3: X=0.63320000 Y=0.49840000 Z=0.30720000 -3: X=0.50160000 Y=0.69280000 Z=0.36680000 -3: X=0.49840000 Y=0.30720000 Z=0.63320000 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=0.52051000 Y=0.92601000 Z=0.19491000 MULT=12 ISPLIT= 8 -4: X=0.47949000 Y=0.07399000 Z=0.80509000 -4: X=0.92601000 Y=0.19491000 Z=0.52051000 -4: X=0.07399000 Y=0.80509000 Z=0.47949000 -4: X=0.02051000 Y=0.69491000 Z=0.42601000 -4: X=0.97949000 Y=0.30509000 Z=0.57399000 -4: X=0.19491000 Y=0.52051000 Z=0.92601000 -4: X=0.80509000 Y=0.47949000 Z=0.07399000 -4: X=0.69491000 Y=0.42601000 Z=0.02051000 -4: X=0.30509000 Y=0.57399000 Z=0.97949000 -4: X=0.42601000 Y=0.02051000 Z=0.69491000 -4: X=0.57399000 Y=0.97949000 Z=0.30509000 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=0.94790000 Y=0.55210000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.05210000 Y=0.44790000 Z=0.75000000 -5: X=0.55210000 Y=0.25000000 Z=0.94790000 -5: X=0.44790000 Y=0.75000000 Z=0.05210000 -5: X=0.25000000 Y=0.94790000 Z=0.55210000 -5: X=0.75000000 Y=0.05210000 Z=0.44790000 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 -6: X=0.05119000 Y=0.29730000 Z=0.70059000 MULT=12 ISPLIT= 8 -6: X=0.94881000 Y=0.70270000 Z=0.29941000 -6: X=0.29730000 Y=0.70059000 Z=0.05119000 -6: X=0.70270000 Y=0.29941000 Z=0.94881000 -6: X=0.55119000 Y=0.20059000 Z=0.79730000 -6: X=0.44881000 Y=0.79941000 Z=0.20270000 -6: X=0.70059000 Y=0.05119000 Z=0.29730000 -6: X=0.29941000 Y=0.94881000 Z=0.70270000 -6: X=0.20059000 Y=0.79730000 Z=0.55119000 -6: X=0.79941000 Y=0.20270000 Z=0.44881000 -6: X=0.79730000 Y=0.55119000 Z=0.20059000 -6: X=0.20270000 Y=0.44881000 Z=0.79941000 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=0.17655000 Y=0.17655000 Z=0.17655000 MULT= 4 ISPLIT= 4 -7: X=0.82345000 Y=0.82345000 Z=0.82345000 -7: X=0.67655000 Y=0.67655000 Z=0.67655000 -7: X=0.32345000 Y=0.32345000 Z=0.32345000 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=0.05356000 Y=0.05356000 Z=0.05356000 MULT= 4 ISPLIT= 4 -8: X=0.94644000 Y=0.94644000 Z=0.94644000 -8: X=0.55356000 Y=0.55356000 Z=0.55356000 -8: X=0.44644000 Y=0.44644000 Z=0.44644000 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=0.11324000 Y=0.11324000 Z=0.11324000 MULT= 4 ISPLIT= 4 -9: X=0.88676000 Y=0.88676000 Z=0.88676000 -9: X=0.61324000 Y=0.61324000 Z=0.61324000 -9: X=0.38676000 Y=0.38676000 Z=0.38676000 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