P LATTICE,NONEQUIV.ATOMS 11 62 Pnma MODE OF CALC=RELA unit=bohr 26.354121 14.339998 16.281313 90.000000 90.000000 90.000000 ATOM -1: X=0.00382000 Y=0.25000000 Z=0.47279000 MULT= 4 ISPLIT=15 -1: X=0.99618000 Y=0.75000000 Z=0.52721000 -1: X=0.50382000 Y=0.25000000 Z=0.02721000 -1: X=0.49618000 Y=0.75000000 Z=0.97279000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.07268000 Y=0.00175000 Z=0.14556000 MULT= 8 ISPLIT=15 -2: X=0.92732000 Y=0.99825000 Z=0.85444000 -2: X=0.57268000 Y=0.00175000 Z=0.35444000 -2: X=0.42732000 Y=0.99825000 Z=0.64556000 -2: X=0.42732000 Y=0.50175000 Z=0.64556000 -2: X=0.57268000 Y=0.49825000 Z=0.35444000 -2: X=0.92732000 Y=0.50175000 Z=0.85444000 -2: X=0.07268000 Y=0.49825000 Z=0.14556000 W NPT= 781 R0=.000005000 RMT= 2.00000 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.30640000 Y=0.25000000 Z=0.34920000 MULT= 4 ISPLIT=15 -3: X=0.69360000 Y=0.75000000 Z=0.65080000 -3: X=0.80640000 Y=0.25000000 Z=0.15080000 -3: X=0.19360000 Y=0.75000000 Z=0.84920000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21730000 Y=0.25000000 Z=0.82850000 MULT= 4 ISPLIT=15 -4: X=0.78270000 Y=0.75000000 Z=0.17150000 -4: X=0.71730000 Y=0.25000000 Z=0.67150000 -4: X=0.28270000 Y=0.75000000 Z=0.32850000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.01560000 Y=0.52900000 Z=0.34920000 MULT= 8 ISPLIT=15 -5: X=0.98440000 Y=0.47100000 Z=0.65080000 -5: X=0.51560000 Y=0.52900000 Z=0.15080000 -5: X=0.48440000 Y=0.47100000 Z=0.84920000 -5: X=0.48440000 Y=0.02900000 Z=0.84920000 -5: X=0.51560000 Y=0.97100000 Z=0.15080000 -5: X=0.98440000 Y=0.02900000 Z=0.65080000 -5: X=0.01560000 Y=0.97100000 Z=0.34920000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.41720000 Y=0.25000000 Z=0.63240000 MULT= 4 ISPLIT=15 -6: X=0.58280000 Y=0.75000000 Z=0.36760000 -6: X=0.91720000 Y=0.25000000 Z=0.86760000 -6: X=0.08280000 Y=0.75000000 Z=0.13240000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.42240000 Y=0.53530000 Z=0.43480000 MULT= 8 ISPLIT=15 -7: X=0.57760000 Y=0.46470000 Z=0.56520000 -7: X=0.92240000 Y=0.53530000 Z=0.06520000 -7: X=0.07760000 Y=0.46470000 Z=0.93480000 -7: X=0.07760000 Y=0.03530000 Z=0.93480000 -7: X=0.92240000 Y=0.96470000 Z=0.06520000 -7: X=0.57760000 Y=0.03530000 Z=0.56520000 -7: X=0.42240000 Y=0.96470000 Z=0.43480000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.03320000 Y=0.25000000 Z=0.19190000 MULT= 4 ISPLIT=15 -8: X=0.96680000 Y=0.75000000 Z=0.80810000 -8: X=0.53320000 Y=0.25000000 Z=0.30810000 -8: X=0.46680000 Y=0.75000000 Z=0.69190000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.19230000 Y=0.03290000 Z=0.19130000 MULT= 8 ISPLIT=15 -9: X=0.80770000 Y=0.96710000 Z=0.80870000 -9: X=0.69230000 Y=0.03290000 Z=0.30870000 -9: X=0.30770000 Y=0.96710000 Z=0.69130000 -9: X=0.30770000 Y=0.53290000 Z=0.69130000 -9: X=0.69230000 Y=0.46710000 Z=0.30870000 -9: X=0.80770000 Y=0.53290000 Z=0.80870000 -9: X=0.19230000 Y=0.46710000 Z=0.19130000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.37530000 Y=0.25000000 Z=0.05590000 MULT= 4 ISPLIT=15 -10: X=0.62470000 Y=0.75000000 Z=0.94410000 -10: X=0.87530000 Y=0.25000000 Z=0.44410000 -10: X=0.12470000 Y=0.75000000 Z=0.55590000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.13200000 Y=0.25000000 Z=0.50660000 MULT= 4 ISPLIT=15 -11: X=0.86800000 Y=0.75000000 Z=0.49340000 -11: X=0.63200000 Y=0.25000000 Z=0.99340000 -11: X=0.36800000 Y=0.75000000 Z=0.00660000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000