P LATTICE,NONEQUIV.ATOMS 8 11 P21/m MODE OF CALC=RELA unit=bohr 18.923718 12.496759 21.472958 90.000000 90.000000102.650000 ATOM -1: X=0.13720000 Y=0.14190000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.86280000 Y=0.85810000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.35 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 -2: X=0.53880000 Y=0.26020000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.46120000 Y=0.73980000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.38 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.99980000 Y=0.78360000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00020000 Y=0.21640000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.24 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.66210000 Y=0.97500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.33790000 Y=0.02500000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.24 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.32140000 Y=0.50590000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.67860000 Y=0.49410000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.24 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.01330000 Y=0.26550000 Z=0.08950000 MULT= 4 ISPLIT= 8 -6: X=0.98670000 Y=0.73450000 Z=0.91050000 -6: X=0.98670000 Y=0.73450000 Z=0.58950000 -6: X=0.01330000 Y=0.26550000 Z=0.41050000 Br NPT= 781 R0=.000050000 RMT= 2.24 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.67140000 Y=0.46010000 Z=0.08810000 MULT= 4 ISPLIT= 8 -7: X=0.32860000 Y=0.53990000 Z=0.91190000 -7: X=0.32860000 Y=0.53990000 Z=0.58810000 -7: X=0.67140000 Y=0.46010000 Z=0.41190000 Br NPT= 781 R0=.000050000 RMT= 2.24 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.31100000 Y=0.04080000 Z=0.09500000 MULT= 4 ISPLIT= 8 -8: X=0.68900000 Y=0.95920000 Z=0.90500000 -8: X=0.68900000 Y=0.95920000 Z=0.59500000 -8: X=0.31100000 Y=0.04080000 Z=0.40500000 Br NPT= 781 R0=.000050000 RMT= 2.24 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000