R LATTICE,NONEQUIV.ATOMS 11 160 R3m MODE OF CALC=RELA unit=bohr 6.138209 6.138209 75.620037 90.000000 90.000000120.000000 ATOM -1: X=0.69100000 Y=0.69100000 Z=0.69100000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.86 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=0.08500000 Y=0.08500000 Z=0.08500000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.86 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=0.80690000 Y=0.80690000 Z=0.80690000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.86 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=0.19110000 Y=0.19110000 Z=0.19110000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.86 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=0.91370000 Y=0.91370000 Z=0.91370000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.86 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 -6: X=0.30920000 Y=0.30920000 Z=0.30920000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.86 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 -7: X=0.74060000 Y=0.74060000 Z=0.74060000 MULT= 1 ISPLIT= 4 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 -8: X=0.25970000 Y=0.25970000 Z=0.25970000 MULT= 1 ISPLIT= 4 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 -9: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.68 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 -10: X=0.13510000 Y=0.13510000 Z=0.13510000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.68 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 -11: X=0.86410000 Y=0.86410000 Z=0.86410000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.68 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000