R LATTICE,NONEQUIV.ATOMS 8 167 R-3c MODE OF CALC=RELA unit=bohr 21.475982 21.475982119.156679 90.000000 90.000000120.000000 ATOM -1: X=0.05262000 Y=0.05262000 Z=0.05262000 MULT= 4 ISPLIT= 4 -1: X=0.94738000 Y=0.94738000 Z=0.94738000 -1: X=0.55262000 Y=0.55262000 Z=0.55262000 -1: X=0.44738000 Y=0.44738000 Z=0.44738000 Ba NPT= 781 R0=.000010000 RMT= 2.34 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=0.31070000 Y=0.97013000 Z=0.77086000 MULT=12 ISPLIT= 8 -2: X=0.68930000 Y=0.02987000 Z=0.22914000 -2: X=0.97013000 Y=0.77086000 Z=0.31070000 -2: X=0.02987000 Y=0.22914000 Z=0.68930000 -2: X=0.81070000 Y=0.27086000 Z=0.47013000 -2: X=0.18930000 Y=0.72914000 Z=0.52987000 -2: X=0.77086000 Y=0.31070000 Z=0.97013000 -2: X=0.22914000 Y=0.68930000 Z=0.02987000 -2: X=0.27086000 Y=0.47013000 Z=0.81070000 -2: X=0.72914000 Y=0.52987000 Z=0.18930000 -2: X=0.47013000 Y=0.81070000 Z=0.27086000 -2: X=0.52987000 Y=0.18930000 Z=0.72914000 Ba NPT= 781 R0=.000010000 RMT= 2.34 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=0.13220000 Y=0.38681000 Z=0.84150000 MULT=12 ISPLIT= 8 -3: X=0.86780000 Y=0.61319000 Z=0.15850000 -3: X=0.38681000 Y=0.84150000 Z=0.13220000 -3: X=0.61319000 Y=0.15850000 Z=0.86780000 -3: X=0.63220000 Y=0.34150000 Z=0.88681000 -3: X=0.36780000 Y=0.65850000 Z=0.11319000 -3: X=0.84150000 Y=0.13220000 Z=0.38681000 -3: X=0.15850000 Y=0.86780000 Z=0.61319000 -3: X=0.34150000 Y=0.88681000 Z=0.63220000 -3: X=0.65850000 Y=0.11319000 Z=0.36780000 -3: X=0.88681000 Y=0.63220000 Z=0.34150000 -3: X=0.11319000 Y=0.36780000 Z=0.65850000 Ba NPT= 781 R0=.000010000 RMT= 2.34 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -4: X=0.50000000 Y=0.50000000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.16557000 Y=0.16557000 Z=0.16557000 MULT= 4 ISPLIT= 4 -5: X=0.83443000 Y=0.83443000 Z=0.83443000 -5: X=0.66557000 Y=0.66557000 Z=0.66557000 -5: X=0.33443000 Y=0.33443000 Z=0.33443000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.22007000 Y=0.22007000 Z=0.22007000 MULT= 4 ISPLIT= 4 -6: X=0.77993000 Y=0.77993000 Z=0.77993000 -6: X=0.72007000 Y=0.72007000 Z=0.72007000 -6: X=0.27993000 Y=0.27993000 Z=0.27993000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.54067000 Y=0.95933000 Z=0.25000000 MULT= 6 ISPLIT= 8 -7: X=0.45933000 Y=0.04067000 Z=0.75000000 -7: X=0.95933000 Y=0.25000000 Z=0.54067000 -7: X=0.04067000 Y=0.75000000 Z=0.45933000 -7: X=0.25000000 Y=0.54067000 Z=0.95933000 -7: X=0.75000000 Y=0.45933000 Z=0.04067000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.06280000 Y=0.18780000 Z=0.82080000 MULT=12 ISPLIT= 8 -8: X=0.93720000 Y=0.81220000 Z=0.17920000 -8: X=0.18780000 Y=0.82080000 Z=0.06280000 -8: X=0.81220000 Y=0.17920000 Z=0.93720000 -8: X=0.56280000 Y=0.32080000 Z=0.68780000 -8: X=0.43720000 Y=0.67920000 Z=0.31220000 -8: X=0.82080000 Y=0.06280000 Z=0.18780000 -8: X=0.17920000 Y=0.93720000 Z=0.81220000 -8: X=0.32080000 Y=0.68780000 Z=0.56280000 -8: X=0.67920000 Y=0.31220000 Z=0.43720000 -8: X=0.68780000 Y=0.56280000 Z=0.32080000 -8: X=0.31220000 Y=0.43720000 Z=0.67920000 N NPT= 781 R0=.000100000 RMT= 2.23 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000