Lithiotantite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100165 Gatehouse B M, Leverett P Crystal Structure Communications 1 (1972) 83-86 Lithium triniobate(V), LiNb3O8 Locality: synthetic _database_code_amcsd 0017479 CELL PARAMETERS: 7.4589 5.0577 15.2690 90.000 107.372 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Li 0.23810 0.23170 0.07650 1.000 2.950 Nb 0.49156 0.23019 0.33157 1.000 0.560 Nb 0.74905 0.24547 0.07491 1.000 0.600 Nb 0.98323 0.24198 0.33549 1.000 0.560 O 0.99970 0.05920 0.09790 1.000 0.270 O 0.41470 0.06800 0.21780 1.000 0.240 O 0.76340 0.09870 0.34440 1.000 0.300 O 0.53710 0.42020 0.10060 1.000 0.440 O 0.91200 0.41260 0.21480 1.000 0.260 O 0.64600 0.39580 0.46090 1.000 0.160 O 0.14670 0.06430 0.45130 1.000 0.180 O 0.27740 0.41490 0.34450 1.000 0.220 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 4 +/- 13 MAX. ABS. INTENSITY / VOLUME**2: 44.65733907 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.15 11.05 7.2863 0 0 2 14.57 21.98 6.0794 -1 0 2 19.87 14.17 4.4685 1 0 2 21.39 30.28 4.1548 0 1 2 21.55 39.14 4.1230 1 1 0 22.87 8.29 3.8881 -1 1 2 23.89 15.23 3.7254 -1 0 4 24.33 26.61 3.6577 -2 0 2 24.43 27.09 3.6431 0 0 4 25.02 11.30 3.5593 2 0 0 26.62 6.67 3.3487 1 1 2 29.38 6.98 3.0397 -2 0 4 29.79 2.06 2.9995 -1 1 4 30.15 100.00 2.9639 -2 1 2 30.23 98.77 2.9561 0 1 4 30.72 1.05 2.9108 2 1 0 30.73 5.16 2.9098 1 0 4 31.08 19.41 2.8772 2 0 2 34.42 2.37 2.6054 -2 1 4 35.50 23.19 2.5289 0 2 0 35.91 25.45 2.5009 2 1 2 36.14 3.10 2.4853 -3 0 2 37.01 3.20 2.4288 0 0 6 38.11 9.76 2.3611 -2 0 6 38.56 3.40 2.3349 -1 2 2 38.61 1.45 2.3321 -3 0 4 39.68 2.57 2.2715 -1 1 6 40.44 2.39 2.2305 -3 1 2 40.46 7.96 2.2293 -1 2 3 40.77 8.42 2.2133 -3 1 1 40.89 6.86 2.2068 1 1 5 41.01 2.04 2.2008 1 2 2 42.06 2.92 2.1482 3 1 0 43.24 4.46 2.0923 -1 2 4 43.49 1.19 2.0807 3 0 2 43.51 7.16 2.0801 -2 2 2 43.57 7.43 2.0774 0 2 4 43.92 2.89 2.0615 2 2 0 44.32 2.87 2.0437 2 1 4 46.57 4.18 1.9504 1 1 6 46.73 2.88 1.9441 -2 2 4 47.24 1.30 1.9243 3 1 2 47.64 2.52 1.9088 1 2 4 47.70 1.11 1.9067 -1 0 8 47.89 13.61 1.8995 2 2 2 48.39 4.50 1.8811 -3 1 6 49.86 6.09 1.8289 -4 0 4 50.08 5.97 1.8216 0 0 8 51.20 2.07 1.7841 -1 1 8 51.34 13.04 1.7797 4 0 0 51.50 13.32 1.7746 2 0 6 51.56 3.10 1.7726 -3 2 2 52.22 3.31 1.7517 0 2 6 52.34 3.63 1.7479 -2 1 8 52.37 3.33 1.7471 -4 1 2 53.06 32.18 1.7258 -2 2 6 53.26 20.78 1.7199 -4 1 4 53.45 1.89 1.7144 -3 2 4 53.47 21.33 1.7138 0 1 8 54.67 1.20 1.6788 4 1 0 54.82 1.16 1.6745 2 1 6 55.98 1.39 1.6425 0 3 2 56.06 2.07 1.6405 1 3 0 57.25 1.66 1.6091 -4 1 6 57.34 1.51 1.6068 3 2 2 60.46 12.61 1.5311 -2 3 2 60.51 12.61 1.5300 0 3 4 60.84 1.23 1.5225 -1 2 8 62.56 1.15 1.4849 -5 0 4 62.69 4.60 1.4819 -4 2 4 62.88 4.51 1.4780 0 2 8 63.96 10.02 1.4556 -4 1 8 63.97 11.42 1.4554 4 2 0 64.01 16.03 1.4546 2 3 2 64.10 9.96 1.4528 -2 1 10 64.11 11.63 1.4526 2 2 6 64.45 1.06 1.4458 3 2 4 64.81 2.02 1.4386 4 0 4 65.31 1.07 1.4288 3 1 6 66.32 1.01 1.4093 -4 2 6 66.92 1.22 1.3982 2 1 8 67.72 10.84 1.3837 4 1 4 68.46 1.78 1.3705 5 1 0 70.20 1.02 1.3406 -4 0 10 72.57 1.75 1.3027 -4 2 8 72.70 1.91 1.3007 -2 2 10 73.00 1.43 1.2960 -3 3 6 74.04 1.14 1.2805 -5 2 4 75.14 2.52 1.2644 0 4 0 75.61 1.55 1.2577 -3 2 10 76.16 1.21 1.2500 -2 3 8 76.91 1.29 1.2396 -4 3 4 77.08 1.39 1.2373 0 3 8 78.44 2.41 1.2192 -6 0 6 78.81 2.52 1.2144 0 0 12 80.28 5.18 1.1959 -6 1 2 80.35 1.02 1.1950 -2 4 2 80.39 1.04 1.1945 0 4 4 80.61 5.32 1.1918 2 1 10 81.21 1.43 1.1845 -4 2 10 81.54 4.11 1.1805 -4 0 12 83.51 2.07 1.1576 2 4 2 86.14 2.94 1.1289 -4 3 8 86.27 2.90 1.1276 -2 3 10 87.07 1.36 1.1192 6 0 2 87.28 1.39 1.1171 4 0 8 87.52 5.71 1.1147 -2 4 6 89.17 2.06 1.0983 -6 -2 6 89.53 4.37 1.0947 0 2 12 89.57 3.79 1.0943 4 3 4 89.73 1.84 1.0928 6 1 2 89.94 1.89 1.0908 4 1 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.