B LATTICE,NONEQUIV.ATOMS 11 108 I4cm MODE OF CALC=RELA unit=bohr 26.588447 26.588447 13.795001 90.000000 90.000000 90.000000 ATOM -1: X=0.22511000 Y=0.07398000 Z=0.00000000 MULT= 8 ISPLIT= 8 -1: X=0.92602000 Y=0.22511000 Z=0.00000000 -1: X=0.77489000 Y=0.07398000 Z=0.50000000 -1: X=0.77489000 Y=0.92602000 Z=0.00000000 -1: X=0.92602000 Y=0.77489000 Z=0.50000000 -1: X=0.07398000 Y=0.77489000 Z=0.00000000 -1: X=0.22511000 Y=0.92602000 Z=0.50000000 -1: X=0.07398000 Y=0.22511000 Z=0.50000000 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=0.50000000 Y=0.00000000 Z=0.13500000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.13500000 Pb NPT= 781 R0=.000005000 RMT= 2.29 Z: 82.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16280000 Y=0.66280000 Z=0.47900000 MULT= 4 ISPLIT= 8 -3: X=0.33720000 Y=0.16280000 Z=0.47900000 -3: X=0.83720000 Y=0.33720000 Z=0.47900000 -3: X=0.66280000 Y=0.83720000 Z=0.47900000 Al NPT= 781 R0=.000100000 RMT= 1.66 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.18800000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.00000000 Z=0.68800000 Al NPT= 781 R0=.000100000 RMT= 1.66 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=0.24780000 Y=0.11400000 Z=0.32600000 MULT= 8 ISPLIT= 8 -5: X=0.88600000 Y=0.24780000 Z=0.32600000 -5: X=0.75220000 Y=0.11400000 Z=0.82600000 -5: X=0.75220000 Y=0.88600000 Z=0.32600000 -5: X=0.88600000 Y=0.75220000 Z=0.82600000 -5: X=0.11400000 Y=0.75220000 Z=0.32600000 -5: X=0.24780000 Y=0.88600000 Z=0.82600000 -5: X=0.11400000 Y=0.24780000 Z=0.82600000 F NPT= 781 R0=.000100000 RMT= 1.74 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 -6: X=0.07060000 Y=0.30300000 Z=0.14200000 MULT= 8 ISPLIT= 8 -6: X=0.69700000 Y=0.07060000 Z=0.14200000 -6: X=0.92940000 Y=0.30300000 Z=0.64200000 -6: X=0.92940000 Y=0.69700000 Z=0.14200000 -6: X=0.69700000 Y=0.92940000 Z=0.64200000 -6: X=0.30300000 Y=0.92940000 Z=0.14200000 -6: X=0.07060000 Y=0.69700000 Z=0.64200000 -6: X=0.30300000 Y=0.07060000 Z=0.64200000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.07610000 Y=0.57610000 Z=0.40300000 MULT= 4 ISPLIT= 8 -7: X=0.42390000 Y=0.07610000 Z=0.40300000 -7: X=0.92390000 Y=0.42390000 Z=0.40300000 -7: X=0.57610000 Y=0.92390000 Z=0.40300000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -8: X=0.74790000 Y=0.24790000 Z=0.06900000 MULT= 4 ISPLIT= 8 -8: X=0.75210000 Y=0.74790000 Z=0.06900000 -8: X=0.25210000 Y=0.75210000 Z=0.06900000 -8: X=0.24790000 Y=0.25210000 Z=0.06900000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.43800000 MULT= 2 ISPLIT=-2 -9: X=0.00000000 Y=0.00000000 Z=0.93800000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.05400000 Y=0.11750000 Z=0.17300000 MULT= 8 ISPLIT= 8 -10: X=0.88250000 Y=0.05400000 Z=0.17300000 -10: X=0.94600000 Y=0.11750000 Z=0.67300000 -10: X=0.94600000 Y=0.88250000 Z=0.17300000 -10: X=0.88250000 Y=0.94600000 Z=0.67300000 -10: X=0.11750000 Y=0.94600000 Z=0.17300000 -10: X=0.05400000 Y=0.88250000 Z=0.67300000 -10: X=0.11750000 Y=0.05400000 Z=0.67300000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.11650000 Y=0.61650000 Z=0.02100000 MULT= 4 ISPLIT= 8 -11: X=0.38350000 Y=0.11650000 Z=0.02100000 -11: X=0.88350000 Y=0.38350000 Z=0.02100000 -11: X=0.61650000 Y=0.88350000 Z=0.02100000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000