P LATTICE,NONEQUIV.ATOMS 12 55 Pbam MODE OF CALC=RELA unit=bohr 24.150700 42.670016 8.957302 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18190000 Y=0.01090000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.81810000 Y=0.98910000 Z=0.50000000 -2: X=0.31810000 Y=0.51090000 Z=0.50000000 -2: X=0.68190000 Y=0.48910000 Z=0.50000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.37880000 Y=0.18640000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.62120000 Y=0.81360000 Z=0.50000000 -3: X=0.12120000 Y=0.68640000 Z=0.50000000 -3: X=0.87880000 Y=0.31360000 Z=0.50000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.04390000 Y=0.14420000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.95610000 Y=0.85580000 Z=0.00000000 -4: X=0.45610000 Y=0.64420000 Z=0.00000000 -4: X=0.54390000 Y=0.35580000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.18390000 Y=0.32780000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.81610000 Y=0.67220000 Z=0.00000000 -5: X=0.31610000 Y=0.82780000 Z=0.00000000 -5: X=0.68390000 Y=0.17220000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 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=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.50000000 Z=0.00000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.36660000 Y=0.36410000 Z=0.50000000 MULT= 4 ISPLIT= 8 -7: X=0.63340000 Y=0.63590000 Z=0.50000000 -7: X=0.13340000 Y=0.86410000 Z=0.50000000 -7: X=0.86660000 Y=0.13590000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.06500000 Y=0.41070000 Z=0.50000000 MULT= 4 ISPLIT= 8 -8: X=0.93500000 Y=0.58930000 Z=0.50000000 -8: X=0.43500000 Y=0.91070000 Z=0.50000000 -8: X=0.56500000 Y=0.08930000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.12630000 Y=0.23340000 Z=0.50000000 MULT= 4 ISPLIT= 8 -9: X=0.87370000 Y=0.76660000 Z=0.50000000 -9: X=0.37370000 Y=0.73340000 Z=0.50000000 -9: X=0.62630000 Y=0.26660000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.28930000 Y=0.10020000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.71070000 Y=0.89980000 Z=0.00000000 -10: X=0.21070000 Y=0.60020000 Z=0.00000000 -10: X=0.78930000 Y=0.39980000 Z=0.00000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.23020000 Y=0.45260000 Z=0.00000000 MULT= 4 ISPLIT= 8 -11: X=0.76980000 Y=0.54740000 Z=0.00000000 -11: X=0.26980000 Y=0.95260000 Z=0.00000000 -11: X=0.73020000 Y=0.04740000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.38890000 Y=0.25860000 Z=0.00000000 MULT= 4 ISPLIT= 8 -12: X=0.61110000 Y=0.74140000 Z=0.00000000 -12: X=0.11110000 Y=0.75860000 Z=0.00000000 -12: X=0.88890000 Y=0.24140000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000