P LATTICE,NONEQUIV.ATOMS 4 52 Pnna MODE OF CALC=RELA unit=bohr 10.633489 22.012664 9.443528 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.00000000 Z=0.78040000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.00000000 Z=0.21960000 -1: X=0.75000000 Y=0.50000000 Z=0.28040000 -1: X=0.25000000 Y=0.50000000 Z=0.71960000 Sn NPT= 781 R0=.000010000 RMT= 2.20 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=0.16770000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.83230000 Y=0.75000000 Z=0.75000000 -2: X=0.66770000 Y=0.25000000 Z=0.75000000 -2: X=0.33230000 Y=0.75000000 Z=0.25000000 W NPT= 781 R0=.000005000 RMT= 1.82 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.37650000 Y=0.29870000 Z=0.00120000 MULT= 8 ISPLIT= 8 -3: X=0.62350000 Y=0.70130000 Z=0.99880000 -3: X=0.87650000 Y=0.29870000 Z=0.99880000 -3: X=0.12350000 Y=0.70130000 Z=0.00120000 -3: X=0.62350000 Y=0.79870000 Z=0.50120000 -3: X=0.37650000 Y=0.20130000 Z=0.49880000 -3: X=0.12350000 Y=0.79870000 Z=0.49880000 -3: X=0.87650000 Y=0.20130000 Z=0.50120000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -4: X=0.10190000 Y=0.10390000 Z=0.10370000 MULT= 8 ISPLIT= 8 -4: X=0.89810000 Y=0.89610000 Z=0.89630000 -4: X=0.60190000 Y=0.10390000 Z=0.89630000 -4: X=0.39810000 Y=0.89610000 Z=0.10370000 -4: X=0.89810000 Y=0.60390000 Z=0.60370000 -4: X=0.10190000 Y=0.39610000 Z=0.39630000 -4: X=0.39810000 Y=0.60390000 Z=0.39630000 -4: X=0.60190000 Y=0.39610000 Z=0.60370000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000