CXZ LATTICE,NONEQUIV.ATOMS 6 15 B2/b MODE OF CALC=RELA unit=bohr 32.389906 10.484201 9.193518 90.000000 90.000000 89.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.73000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.27000000 Sn NPT= 781 R0=.000010000 RMT= 1.86 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=0.83020000 Y=0.16750000 Z=0.25970000 MULT= 4 ISPLIT= 8 -2: X=0.16980000 Y=0.83250000 Z=0.74030000 -2: X=0.16980000 Y=0.33250000 Z=0.25970000 -2: X=0.83020000 Y=0.66750000 Z=0.74030000 Ta NPT= 781 R0=.000005000 RMT= 1.82 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.10800000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.89200000 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=0.92500000 Y=0.09900000 Z=0.40300000 MULT= 4 ISPLIT= 8 -4: X=0.07500000 Y=0.90100000 Z=0.59700000 -4: X=0.07500000 Y=0.40100000 Z=0.40300000 -4: X=0.92500000 Y=0.59900000 Z=0.59700000 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 -5: X=0.87600000 Y=0.42700000 Z=0.06700000 MULT= 4 ISPLIT= 8 -5: X=0.12400000 Y=0.57300000 Z=0.93300000 -5: X=0.12400000 Y=0.07300000 Z=0.06700000 -5: X=0.87600000 Y=0.92700000 Z=0.93300000 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 -6: X=0.71700000 Y=0.15800000 Z=0.07700000 MULT= 4 ISPLIT= 8 -6: X=0.28300000 Y=0.84200000 Z=0.92300000 -6: X=0.28300000 Y=0.34200000 Z=0.07700000 -6: X=0.71700000 Y=0.65800000 Z=0.92300000 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