P LATTICE,NONEQUIV.ATOMS 10 14 P21/n MODE OF CALC=RELA unit=bohr 23.810171 17.807078 23.163318 90.000000 90.000000131.582000 ATOM -1: X=0.48491000 Y=0.27818000 Z=0.02499000 MULT= 4 ISPLIT= 8 -1: X=0.51509000 Y=0.72182000 Z=0.97501000 -1: X=0.01509000 Y=0.22182000 Z=0.52499000 -1: X=0.98491000 Y=0.77818000 Z=0.47501000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18859000 Y=0.06214000 Z=0.01895000 MULT= 4 ISPLIT= 8 -2: X=0.81141000 Y=0.93786000 Z=0.98105000 -2: X=0.31141000 Y=0.43786000 Z=0.51895000 -2: X=0.68859000 Y=0.56214000 Z=0.48105000 Cl NPT= 781 R0=.000100000 RMT= 1.64 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.47877000 Y=0.51192000 Z=0.13583000 MULT= 4 ISPLIT= 8 -3: X=0.52123000 Y=0.48808000 Z=0.86417000 -3: X=0.02123000 Y=0.98808000 Z=0.63583000 -3: X=0.97877000 Y=0.01192000 Z=0.36417000 Cl NPT= 781 R0=.000100000 RMT= 1.64 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.12360000 Y=0.54501000 Z=0.00772000 MULT= 4 ISPLIT= 8 -4: X=0.87640000 Y=0.45499000 Z=0.99228000 -4: X=0.37640000 Y=0.95499000 Z=0.50772000 -4: X=0.62360000 Y=0.04501000 Z=0.49228000 Al NPT= 781 R0=.000100000 RMT= 1.65 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=0.30749000 Y=0.55669000 Z=0.40120000 MULT= 4 ISPLIT= 8 -5: X=0.69251000 Y=0.44331000 Z=0.59880000 -5: X=0.19251000 Y=0.94331000 Z=0.90120000 -5: X=0.80749000 Y=0.05669000 Z=0.09880000 Cl NPT= 781 R0=.000100000 RMT= 1.64 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.36127000 Y=0.13225000 Z=0.39023000 MULT= 4 ISPLIT= 8 -6: X=0.63873000 Y=0.86775000 Z=0.60977000 -6: X=0.13873000 Y=0.36775000 Z=0.89023000 -6: X=0.86127000 Y=0.63225000 Z=0.10977000 Al NPT= 781 R0=.000100000 RMT= 1.65 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=0.00492000 Y=0.17276000 Z=0.22271000 MULT= 4 ISPLIT= 8 -7: X=0.99508000 Y=0.82724000 Z=0.77729000 -7: X=0.49508000 Y=0.32724000 Z=0.72271000 -7: X=0.50492000 Y=0.67276000 Z=0.27729000 Cl NPT= 781 R0=.000100000 RMT= 1.64 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16116000 Y=0.01848000 Z=0.32854000 MULT= 4 ISPLIT= 8 -8: X=0.83884000 Y=0.98152000 Z=0.67146000 -8: X=0.33884000 Y=0.48152000 Z=0.82854000 -8: X=0.66116000 Y=0.51848000 Z=0.17146000 Cl NPT= 781 R0=.000100000 RMT= 1.64 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.21774000 Y=0.26960000 Z=0.62335000 MULT= 4 ISPLIT= 8 -9: X=0.78226000 Y=0.73040000 Z=0.37665000 -9: X=0.28226000 Y=0.23040000 Z=0.12335000 -9: X=0.71774000 Y=0.76960000 Z=0.87665000 Cl NPT= 781 R0=.000100000 RMT= 1.64 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.44450000 Y=0.35540000 Z=0.44718000 MULT= 4 ISPLIT= 8 -10: X=0.55550000 Y=0.64460000 Z=0.55282000 -10: X=0.05550000 Y=0.14460000 Z=0.94718000 -10: X=0.94450000 Y=0.85540000 Z=0.05282000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000