R LATTICE,NONEQUIV.ATOMS 9 148 R-3 MODE OF CALC=RELA unit=bohr 18.654620 18.654620 41.456053 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ba NPT= 781 R0=.000010000 RMT= 2.42 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=0.33646000 Y=0.33646000 Z=0.33646000 MULT= 2 ISPLIT= 4 -2: X=0.66354000 Y=0.66354000 Z=0.66354000 Ba NPT= 781 R0=.000010000 RMT= 2.42 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=0.24774000 Y=0.56168000 Z=0.86435000 MULT= 6 ISPLIT= 8 -3: X=0.75226000 Y=0.43832000 Z=0.13565000 -3: X=0.56168000 Y=0.86435000 Z=0.24774000 -3: X=0.43832000 Y=0.13565000 Z=0.75226000 -3: X=0.86435000 Y=0.24774000 Z=0.56168000 -3: X=0.13565000 Y=0.75226000 Z=0.43832000 Ba NPT= 781 R0=.000010000 RMT= 2.42 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=0.16458000 Y=0.16458000 Z=0.16458000 MULT= 2 ISPLIT= 4 -4: X=0.83542000 Y=0.83542000 Z=0.83542000 Sc NPT= 781 R0=.000050000 RMT= 2.05 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.41495000 Y=0.76365000 Z=0.05045000 MULT= 6 ISPLIT= 8 -5: X=0.58505000 Y=0.23635000 Z=0.94955000 -5: X=0.76365000 Y=0.05045000 Z=0.41495000 -5: X=0.23635000 Y=0.94955000 Z=0.58505000 -5: X=0.05045000 Y=0.41495000 Z=0.76365000 -5: X=0.94955000 Y=0.58505000 Z=0.23635000 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.36360000 Y=0.72640000 Z=0.93040000 MULT= 6 ISPLIT= 8 -6: X=0.63640000 Y=0.27360000 Z=0.06960000 -6: X=0.72640000 Y=0.93040000 Z=0.36360000 -6: X=0.27360000 Y=0.06960000 Z=0.63640000 -6: X=0.93040000 Y=0.36360000 Z=0.72640000 -6: X=0.06960000 Y=0.63640000 Z=0.27360000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -7: X=0.39570000 Y=0.20989000 Z=0.05120000 MULT= 6 ISPLIT= 8 -7: X=0.60430000 Y=0.79011000 Z=0.94880000 -7: X=0.20989000 Y=0.05120000 Z=0.39570000 -7: X=0.79011000 Y=0.94880000 Z=0.60430000 -7: X=0.05120000 Y=0.39570000 Z=0.20989000 -7: X=0.94880000 Y=0.60430000 Z=0.79011000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -8: X=0.28280000 Y=0.93940000 Z=0.09580000 MULT= 6 ISPLIT= 8 -8: X=0.71720000 Y=0.06060000 Z=0.90420000 -8: X=0.93940000 Y=0.09580000 Z=0.28280000 -8: X=0.06060000 Y=0.90420000 Z=0.71720000 -8: X=0.09580000 Y=0.28280000 Z=0.93940000 -8: X=0.90420000 Y=0.71720000 Z=0.06060000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.43140000 Y=0.62059000 Z=0.22610000 MULT= 6 ISPLIT= 8 -9: X=0.56860000 Y=0.37941000 Z=0.77390000 -9: X=0.62059000 Y=0.22610000 Z=0.43140000 -9: X=0.37941000 Y=0.77390000 Z=0.56860000 -9: X=0.22610000 Y=0.43140000 Z=0.62059000 -9: X=0.77390000 Y=0.56860000 Z=0.37941000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000