P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 13.946179 13.683507 19.562445 90.000000 90.000000 90.000000 ATOM -1: X=0.02130000 Y=0.25000000 Z=0.63270000 MULT= 4 ISPLIT= 8 -1: X=0.97870000 Y=0.75000000 Z=0.36730000 -1: X=0.52130000 Y=0.25000000 Z=0.86730000 -1: X=0.47870000 Y=0.75000000 Z=0.13270000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.21650000 Y=0.25000000 Z=0.25490000 MULT= 4 ISPLIT= 8 -2: X=0.78350000 Y=0.75000000 Z=0.74510000 -2: X=0.71650000 Y=0.25000000 Z=0.24510000 -2: X=0.28350000 Y=0.75000000 Z=0.75490000 Ag NPT= 781 R0=.000010000 RMT= 2.03 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.50000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 1.63 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 -4: X=0.46440000 Y=0.25000000 Z=0.15900000 MULT= 4 ISPLIT= 8 -4: X=0.53560000 Y=0.75000000 Z=0.84100000 -4: X=0.96440000 Y=0.25000000 Z=0.34100000 -4: X=0.03560000 Y=0.75000000 Z=0.65900000 F NPT= 781 R0=.000100000 RMT= 1.71 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.53790000 Y=0.25000000 Z=0.50720000 MULT= 4 ISPLIT= 8 -5: X=0.46210000 Y=0.75000000 Z=0.49280000 -5: X=0.03790000 Y=0.25000000 Z=0.99280000 -5: X=0.96210000 Y=0.75000000 Z=0.00720000 F NPT= 781 R0=.000100000 RMT= 1.71 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.13070000 Y=0.51040000 Z=0.14390000 MULT= 8 ISPLIT= 8 -6: X=0.86930000 Y=0.48960000 Z=0.85610000 -6: X=0.63070000 Y=0.51040000 Z=0.35610000 -6: X=0.36930000 Y=0.48960000 Z=0.64390000 -6: X=0.36930000 Y=0.01040000 Z=0.64390000 -6: X=0.63070000 Y=0.98960000 Z=0.35610000 -6: X=0.86930000 Y=0.01040000 Z=0.85610000 -6: X=0.13070000 Y=0.98960000 Z=0.14390000 F NPT= 781 R0=.000100000 RMT= 1.71 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.30190000 Y=0.03320000 Z=0.40440000 MULT= 8 ISPLIT= 8 -7: X=0.69810000 Y=0.96680000 Z=0.59560000 -7: X=0.80190000 Y=0.03320000 Z=0.09560000 -7: X=0.19810000 Y=0.96680000 Z=0.90440000 -7: X=0.19810000 Y=0.53320000 Z=0.90440000 -7: X=0.80190000 Y=0.46680000 Z=0.09560000 -7: X=0.69810000 Y=0.53320000 Z=0.59560000 -7: X=0.30190000 Y=0.46680000 Z=0.40440000 F NPT= 781 R0=.000100000 RMT= 1.71 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000