B LATTICE,NONEQUIV.ATOMS 13 87 I4/m MODE OF CALC=RELA unit=bohr 26.994738 26.994738 13.657051 90.000000 90.000000 90.000000 ATOM -1: X=0.41526000 Y=0.26030000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.58474000 Y=0.73970000 Z=0.00000000 -1: X=0.73970000 Y=0.41526000 Z=0.00000000 -1: X=0.26030000 Y=0.58474000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.29 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.21768000 Y=0.06116000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.78232000 Y=0.93884000 Z=0.00000000 -2: X=0.93884000 Y=0.21768000 Z=0.00000000 -2: X=0.06116000 Y=0.78232000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.29 Z: 82.00000 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=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.29 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.17450000 Y=0.34190000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.82550000 Y=0.65810000 Z=0.00000000 -4: X=0.65810000 Y=0.17450000 Z=0.00000000 -4: X=0.34190000 Y=0.82550000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 1.61 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=0.00000000 Y=0.00000000 Z=0.25400000 MULT= 2 ISPLIT=-2 -5: X=0.00000000 Y=0.00000000 Z=0.74600000 Al NPT= 781 R0=.000100000 RMT= 1.61 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=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=-2 F NPT= 781 R0=.000100000 RMT= 1.69 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 -7: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 F NPT= 781 R0=.000100000 RMT= 1.69 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=0.05000000 Y=0.11460000 Z=0.24600000 MULT= 8 ISPLIT= 8 -8: X=0.95000000 Y=0.88540000 Z=0.75400000 -8: X=0.88540000 Y=0.05000000 Z=0.24600000 -8: X=0.11460000 Y=0.95000000 Z=0.75400000 -8: X=0.95000000 Y=0.88540000 Z=0.24600000 -8: X=0.05000000 Y=0.11460000 Z=0.75400000 -8: X=0.11460000 Y=0.95000000 Z=0.24600000 -8: X=0.88540000 Y=0.05000000 Z=0.75400000 F NPT= 781 R0=.000100000 RMT= 1.69 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=0.09240000 Y=0.29990000 Z=0.17300000 MULT= 8 ISPLIT= 8 -9: X=0.90760000 Y=0.70010000 Z=0.82700000 -9: X=0.70010000 Y=0.09240000 Z=0.17300000 -9: X=0.29990000 Y=0.90760000 Z=0.82700000 -9: X=0.90760000 Y=0.70010000 Z=0.17300000 -9: X=0.09240000 Y=0.29990000 Z=0.82700000 -9: X=0.29990000 Y=0.90760000 Z=0.17300000 -9: X=0.70010000 Y=0.09240000 Z=0.82700000 F NPT= 781 R0=.000100000 RMT= 1.69 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=0.25060000 Y=0.10790000 Z=0.33000000 MULT= 8 ISPLIT= 8 -10: X=0.74940000 Y=0.89210000 Z=0.67000000 -10: X=0.89210000 Y=0.25060000 Z=0.33000000 -10: X=0.10790000 Y=0.74940000 Z=0.67000000 -10: X=0.74940000 Y=0.89210000 Z=0.33000000 -10: X=0.25060000 Y=0.10790000 Z=0.67000000 -10: X=0.10790000 Y=0.74940000 Z=0.33000000 -10: X=0.89210000 Y=0.25060000 Z=0.67000000 F NPT= 781 R0=.000100000 RMT= 1.69 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=0.23900000 Y=0.23700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -11: X=0.76100000 Y=0.76300000 Z=0.00000000 -11: X=0.76300000 Y=0.23900000 Z=0.00000000 -11: X=0.23700000 Y=0.76100000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.69 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=0.11200000 Y=0.45300000 Z=0.00000000 MULT= 4 ISPLIT= 8 -12: X=0.88800000 Y=0.54700000 Z=0.00000000 -12: X=0.54700000 Y=0.11200000 Z=0.00000000 -12: X=0.45300000 Y=0.88800000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.69 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=0.37500000 Y=0.08300000 Z=0.00000000 MULT= 4 ISPLIT= 8 -13: X=0.62500000 Y=0.91700000 Z=0.00000000 -13: X=0.91700000 Y=0.37500000 Z=0.00000000 -13: X=0.08300000 Y=0.62500000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000