B LATTICE,NONEQUIV.ATOMS 13 87 I4/m MODE OF CALC=RELA unit=bohr 25.296252 25.296252 16.179268 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.22 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.10690000 Y=0.20970000 Z=0.26980000 MULT= 8 ISPLIT= 8 -2: X=0.89310000 Y=0.79030000 Z=0.73020000 -2: X=0.79030000 Y=0.10690000 Z=0.26980000 -2: X=0.20970000 Y=0.89310000 Z=0.73020000 -2: X=0.89310000 Y=0.79030000 Z=0.26980000 -2: X=0.10690000 Y=0.20970000 Z=0.73020000 -2: X=0.20970000 Y=0.89310000 Z=0.26980000 -2: X=0.79030000 Y=0.10690000 Z=0.73020000 K NPT= 781 R0=.000050000 RMT= 2.22 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=-2 K NPT= 781 R0=.000050000 RMT= 2.22 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.26840000 Y=0.08220000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.73160000 Y=0.91780000 Z=0.00000000 -4: X=0.91780000 Y=0.26840000 Z=0.00000000 -4: X=0.08220000 Y=0.73160000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.22 Z: 19.00000 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=-2 Al NPT= 781 R0=.000100000 RMT= 1.57 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=0.19950000 Y=0.39890000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.80050000 Y=0.60110000 Z=0.00000000 -6: X=0.60110000 Y=0.19950000 Z=0.00000000 -6: X=0.39890000 Y=0.80050000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 1.57 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=0.06530000 Y=0.11890000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.93470000 Y=0.88110000 Z=0.00000000 -7: X=0.88110000 Y=0.06530000 Z=0.00000000 -7: X=0.11890000 Y=0.93470000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.21100000 MULT= 2 ISPLIT=-2 -8: X=0.00000000 Y=0.00000000 Z=0.78900000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.32600000 Y=0.44930000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.67400000 Y=0.55070000 Z=0.00000000 -9: X=0.55070000 Y=0.32600000 Z=0.00000000 -9: X=0.44930000 Y=0.67400000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.46180000 Y=0.15290000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.53820000 Y=0.84710000 Z=0.00000000 -10: X=0.84710000 Y=0.46180000 Z=0.00000000 -10: X=0.15290000 Y=0.53820000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.07590000 Y=0.36600000 Z=0.00000000 MULT= 4 ISPLIT= 8 -11: X=0.92410000 Y=0.63400000 Z=0.00000000 -11: X=0.63400000 Y=0.07590000 Z=0.00000000 -11: X=0.36600000 Y=0.92410000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.24460000 Y=0.27790000 Z=0.00000000 MULT= 4 ISPLIT= 8 -12: X=0.75540000 Y=0.72210000 Z=0.00000000 -12: X=0.72210000 Y=0.24460000 Z=0.00000000 -12: X=0.27790000 Y=0.75540000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.29790000 Y=0.09260000 Z=0.29530000 MULT= 8 ISPLIT= 8 -13: X=0.70210000 Y=0.90740000 Z=0.70470000 -13: X=0.90740000 Y=0.29790000 Z=0.29530000 -13: X=0.09260000 Y=0.70210000 Z=0.70470000 -13: X=0.70210000 Y=0.90740000 Z=0.29530000 -13: X=0.29790000 Y=0.09260000 Z=0.70470000 -13: X=0.09260000 Y=0.70210000 Z=0.29530000 -13: X=0.90740000 Y=0.29790000 Z=0.70470000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000