P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 14.751013 11.747860 9.559558 90.000000 90.000000113.480000 ATOM -1: X=0.10329000 Y=0.36321000 Z=0.04964000 MULT= 4 ISPLIT= 8 -1: X=0.89671000 Y=0.63679000 Z=0.95036000 -1: X=0.39671000 Y=0.13679000 Z=0.54964000 -1: X=0.60329000 Y=0.86321000 Z=0.45036000 Ag NPT= 781 R0=.000010000 RMT= 2.46 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.19890000 Y=0.77710000 Z=0.26880000 MULT= 4 ISPLIT= 8 -2: X=0.80110000 Y=0.22290000 Z=0.73120000 -2: X=0.30110000 Y=0.72290000 Z=0.76880000 -2: X=0.69890000 Y=0.27710000 Z=0.23120000 P NPT= 781 R0=.000100000 RMT= 1.92 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.41720000 Y=0.08980000 Z=0.09530000 MULT= 4 ISPLIT= 8 -3: X=0.58280000 Y=0.91020000 Z=0.90470000 -3: X=0.08280000 Y=0.41020000 Z=0.59530000 -3: X=0.91720000 Y=0.58980000 Z=0.40470000 P NPT= 781 R0=.000100000 RMT= 1.92 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000