R LATTICE,NONEQUIV.ATOMS 6 166 R-3m MODE OF CALC=RELA unit=bohr 6.137831 6.137831 75.645737 90.000000 90.000000120.000000 ATOM -1: X=0.30910000 Y=0.30910000 Z=0.30910000 MULT= 2 ISPLIT= 4 -1: X=0.69090000 Y=0.69090000 Z=0.69090000 Al NPT= 781 R0=.000100000 RMT= 1.85 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 -2: X=0.08430000 Y=0.08430000 Z=0.08430000 MULT= 2 ISPLIT= 4 -2: X=0.91570000 Y=0.91570000 Z=0.91570000 Al NPT= 781 R0=.000100000 RMT= 1.85 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 -3: X=0.19210000 Y=0.19210000 Z=0.19210000 MULT= 2 ISPLIT= 4 -3: X=0.80790000 Y=0.80790000 Z=0.80790000 Al NPT= 781 R0=.000100000 RMT= 1.85 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 -4: X=0.25980000 Y=0.25980000 Z=0.25980000 MULT= 2 ISPLIT= 4 -4: X=0.74020000 Y=0.74020000 Z=0.74020000 N NPT= 781 R0=.000100000 RMT= 1.76 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.69 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.13460000 Y=0.13460000 Z=0.13460000 MULT= 2 ISPLIT= 4 -6: X=0.86540000 Y=0.86540000 Z=0.86540000 C NPT= 781 R0=.000100000 RMT= 1.69 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000