R LATTICE,NONEQUIV.ATOMS 8 167 R-3c MODE OF CALC=RELA unit=bohr 27.568460 27.568460 54.783159 90.000000 90.000000120.000000 ATOM -1: X=0.35316000 Y=0.27669000 Z=0.84868000 MULT=12 ISPLIT= 8 -1: X=0.64684000 Y=0.72331000 Z=0.15132000 -1: X=0.27669000 Y=0.84868000 Z=0.35316000 -1: X=0.72331000 Y=0.15132000 Z=0.64684000 -1: X=0.85316000 Y=0.34868000 Z=0.77669000 -1: X=0.14684000 Y=0.65132000 Z=0.22331000 -1: X=0.84868000 Y=0.35316000 Z=0.27669000 -1: X=0.15132000 Y=0.64684000 Z=0.72331000 -1: X=0.34868000 Y=0.77669000 Z=0.85316000 -1: X=0.65132000 Y=0.22331000 Z=0.14684000 -1: X=0.77669000 Y=0.85316000 Z=0.34868000 -1: X=0.22331000 Y=0.14684000 Z=0.65132000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.10105000 Y=0.10105000 Z=0.10105000 MULT= 4 ISPLIT= 4 -2: X=0.89895000 Y=0.89895000 Z=0.89895000 -2: X=0.60105000 Y=0.60105000 Z=0.60105000 -2: X=0.39895000 Y=0.39895000 Z=0.39895000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -3: X=0.75000000 Y=0.75000000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.42018000 Y=0.92756000 Z=0.00689000 MULT=12 ISPLIT= 8 -4: X=0.57982000 Y=0.07244000 Z=0.99311000 -4: X=0.92756000 Y=0.00689000 Z=0.42018000 -4: X=0.07244000 Y=0.99311000 Z=0.57982000 -4: X=0.92018000 Y=0.50689000 Z=0.42756000 -4: X=0.07982000 Y=0.49311000 Z=0.57244000 -4: X=0.00689000 Y=0.42018000 Z=0.92756000 -4: X=0.99311000 Y=0.57982000 Z=0.07244000 -4: X=0.50689000 Y=0.42756000 Z=0.92018000 -4: X=0.49311000 Y=0.57244000 Z=0.07982000 -4: X=0.42756000 Y=0.92018000 Z=0.50689000 -4: X=0.57244000 Y=0.07982000 Z=0.49311000 Al NPT= 781 R0=.000100000 RMT= 2.29 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.52048000 Y=0.97952000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.47952000 Y=0.02048000 Z=0.75000000 -5: X=0.97952000 Y=0.25000000 Z=0.52048000 -5: X=0.02048000 Y=0.75000000 Z=0.47952000 -5: X=0.25000000 Y=0.52048000 Z=0.97952000 -5: X=0.75000000 Y=0.47952000 Z=0.02048000 Al NPT= 781 R0=.000100000 RMT= 2.29 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.38979000 Y=0.05042000 Z=0.12517000 MULT=12 ISPLIT= 8 -6: X=0.61021000 Y=0.94958000 Z=0.87483000 -6: X=0.05042000 Y=0.12517000 Z=0.38979000 -6: X=0.94958000 Y=0.87483000 Z=0.61021000 -6: X=0.88979000 Y=0.62517000 Z=0.55042000 -6: X=0.11021000 Y=0.37483000 Z=0.44958000 -6: X=0.12517000 Y=0.38979000 Z=0.05042000 -6: X=0.87483000 Y=0.61021000 Z=0.94958000 -6: X=0.62517000 Y=0.55042000 Z=0.88979000 -6: X=0.37483000 Y=0.44958000 Z=0.11021000 -6: X=0.55042000 Y=0.88979000 Z=0.62517000 -6: X=0.44958000 Y=0.11021000 Z=0.37483000 P NPT= 781 R0=.000100000 RMT= 2.07 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.29672000 Y=0.02844000 Z=0.88475000 MULT=12 ISPLIT= 8 -7: X=0.70328000 Y=0.97156000 Z=0.11525000 -7: X=0.02844000 Y=0.88475000 Z=0.29672000 -7: X=0.97156000 Y=0.11525000 Z=0.70328000 -7: X=0.79672000 Y=0.38475000 Z=0.52844000 -7: X=0.20328000 Y=0.61525000 Z=0.47156000 -7: X=0.88475000 Y=0.29672000 Z=0.02844000 -7: X=0.11525000 Y=0.70328000 Z=0.97156000 -7: X=0.38475000 Y=0.52844000 Z=0.79672000 -7: X=0.61525000 Y=0.47156000 Z=0.20328000 -7: X=0.52844000 Y=0.79672000 Z=0.38475000 -7: X=0.47156000 Y=0.20328000 Z=0.61525000 P NPT= 781 R0=.000100000 RMT= 2.07 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.88438000 Y=0.61562000 Z=0.25000000 MULT= 6 ISPLIT= 8 -8: X=0.11562000 Y=0.38438000 Z=0.75000000 -8: X=0.61562000 Y=0.25000000 Z=0.88438000 -8: X=0.38438000 Y=0.75000000 Z=0.11562000 -8: X=0.25000000 Y=0.88438000 Z=0.61562000 -8: X=0.75000000 Y=0.11562000 Z=0.38438000 P NPT= 781 R0=.000100000 RMT= 2.07 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000