R LATTICE,NONEQUIV.ATOMS 11 166 R-3m MODE OF CALC=RELA unit=bohr 10.984978 10.984978104.927041 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 W NPT= 781 R0=.000005000 RMT= 2.00000 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08250000 Y=0.08250000 Z=0.08250000 MULT= 2 ISPLIT=15 -2: X=0.91750000 Y=0.91750000 Z=0.91750000 W NPT= 781 R0=.000005000 RMT= 2.00000 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.45913000 Y=0.45913000 Z=0.45913000 MULT= 2 ISPLIT=15 -3: X=0.54087000 Y=0.54087000 Z=0.54087000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.39300000 Y=0.39300000 Z=0.39300000 MULT= 2 ISPLIT=15 -4: X=0.60700000 Y=0.60700000 Z=0.60700000 Ba NPT= 781 R0=.000010000 RMT= 2.00000 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 -5: X=0.31000000 Y=0.31000000 Z=0.31000000 MULT= 2 ISPLIT=15 -5: X=0.69000000 Y=0.69000000 Z=0.69000000 Ba NPT= 781 R0=.000010000 RMT= 2.00000 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 -6: X=0.22900000 Y=0.22900000 Z=0.22900000 MULT= 2 ISPLIT=15 -6: X=0.77100000 Y=0.77100000 Z=0.77100000 Ba NPT= 781 R0=.000010000 RMT= 2.00000 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 -7: X=0.14900000 Y=0.14900000 Z=0.14900000 MULT= 2 ISPLIT=15 -7: X=0.85100000 Y=0.85100000 Z=0.85100000 Ba NPT= 781 R0=.000010000 RMT= 2.00000 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 -8: X=0.72950000 Y=0.22851000 Z=0.72950000 MULT= 6 ISPLIT=15 -8: X=0.27050000 Y=0.77149000 Z=0.27050000 -8: X=0.22851000 Y=0.72950000 Z=0.72950000 -8: X=0.77149000 Y=0.27050000 Z=0.27050000 -8: X=0.72950000 Y=0.72950000 Z=0.22851000 -8: X=0.27050000 Y=0.27050000 Z=0.77149000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.89620000 Y=0.39521000 Z=0.89620000 MULT= 6 ISPLIT=15 -9: X=0.10380000 Y=0.60479000 Z=0.10380000 -9: X=0.39521000 Y=0.89620000 Z=0.89620000 -9: X=0.60479000 Y=0.10380000 Z=0.10380000 -9: X=0.89620000 Y=0.89620000 Z=0.39521000 -9: X=0.10380000 Y=0.10380000 Z=0.60479000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.80470000 Y=0.30569000 Z=0.80470000 MULT= 6 ISPLIT=15 -10: X=0.19530000 Y=0.69431000 Z=0.19530000 -10: X=0.30569000 Y=0.80470000 Z=0.80470000 -10: X=0.69431000 Y=0.19530000 Z=0.19530000 -10: X=0.80470000 Y=0.80470000 Z=0.30569000 -10: X=0.19530000 Y=0.19530000 Z=0.69431000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.64620000 Y=0.14521000 Z=0.64620000 MULT= 6 ISPLIT=15 -11: X=0.35380000 Y=0.85479000 Z=0.35380000 -11: X=0.14521000 Y=0.64620000 Z=0.64620000 -11: X=0.85479000 Y=0.35380000 Z=0.35380000 -11: X=0.64620000 Y=0.64620000 Z=0.14521000 -11: X=0.35380000 Y=0.35380000 Z=0.85479000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000