P LATTICE,NONEQUIV.ATOMS 11 55 Pbam MODE OF CALC=RELA unit=bohr 21.757740 22.787074 19.544682 90.000000 90.000000 90.000000 ATOM -1: X=0.33718000 Y=0.17628000 Z=0.23336000 MULT= 8 ISPLIT= 8 -1: X=0.66282000 Y=0.82372000 Z=0.76664000 -1: X=0.33718000 Y=0.17628000 Z=0.76664000 -1: X=0.66282000 Y=0.82372000 Z=0.23336000 -1: X=0.16282000 Y=0.67628000 Z=0.23336000 -1: X=0.83718000 Y=0.32372000 Z=0.76664000 -1: X=0.16282000 Y=0.67628000 Z=0.76664000 -1: X=0.83718000 Y=0.32372000 Z=0.23336000 As NPT= 781 R0=.000050000 RMT= 2.35 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.03879000 Y=0.09712000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.96121000 Y=0.90288000 Z=0.50000000 -2: X=0.46121000 Y=0.59712000 Z=0.50000000 -2: X=0.53879000 Y=0.40288000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.35 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.13520000 Y=0.38636000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.86480000 Y=0.61364000 Z=0.50000000 -3: X=0.36480000 Y=0.88636000 Z=0.50000000 -3: X=0.63520000 Y=0.11364000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.35 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14021000 Y=0.35690000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.85979000 Y=0.64310000 Z=0.00000000 -4: X=0.35979000 Y=0.85690000 Z=0.00000000 -4: X=0.64021000 Y=0.14310000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.35 Z: 33.00000 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=0.12216000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.00000000 Z=0.87784000 -5: X=0.50000000 Y=0.50000000 Z=0.12216000 -5: X=0.50000000 Y=0.50000000 Z=0.87784000 As NPT= 781 R0=.000050000 RMT= 2.35 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.09403000 Y=0.23535000 Z=0.27341000 MULT= 8 ISPLIT= 8 -6: X=0.90597000 Y=0.76465000 Z=0.72659000 -6: X=0.09403000 Y=0.23535000 Z=0.72659000 -6: X=0.90597000 Y=0.76465000 Z=0.27341000 -6: X=0.40597000 Y=0.73535000 Z=0.27341000 -6: X=0.59403000 Y=0.26465000 Z=0.72659000 -6: X=0.40597000 Y=0.73535000 Z=0.72659000 -6: X=0.59403000 Y=0.26465000 Z=0.27341000 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=0.32326000 Y=0.43298000 Z=0.32339000 MULT= 8 ISPLIT= 8 -7: X=0.67674000 Y=0.56702000 Z=0.67661000 -7: X=0.32326000 Y=0.43298000 Z=0.67661000 -7: X=0.67674000 Y=0.56702000 Z=0.32339000 -7: X=0.17674000 Y=0.93298000 Z=0.32339000 -7: X=0.82326000 Y=0.06702000 Z=0.67661000 -7: X=0.17674000 Y=0.93298000 Z=0.67661000 -7: X=0.82326000 Y=0.06702000 Z=0.32339000 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=0.37493000 Y=0.13596000 Z=0.50000000 MULT= 4 ISPLIT= 8 -8: X=0.62507000 Y=0.86404000 Z=0.50000000 -8: X=0.12507000 Y=0.63596000 Z=0.50000000 -8: X=0.87493000 Y=0.36404000 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=0.22573000 Y=0.07676000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.77427000 Y=0.92324000 Z=0.00000000 -9: X=0.27427000 Y=0.57676000 Z=0.00000000 -9: X=0.72573000 Y=0.42324000 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 -10: X=0.39968000 Y=0.29309000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.60032000 Y=0.70691000 Z=0.00000000 -10: X=0.10032000 Y=0.79309000 Z=0.00000000 -10: X=0.89968000 Y=0.20691000 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=0.00000000 Y=0.50000000 Z=0.18518000 MULT= 4 ISPLIT= 8 -11: X=0.00000000 Y=0.50000000 Z=0.81482000 -11: X=0.50000000 Y=0.00000000 Z=0.18518000 -11: X=0.50000000 Y=0.00000000 Z=0.81482000 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