Lemmleinite-Ba Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110017 Armbruster T, Krivovichev S V, Weber T, Gnos E, Organova N N, Yakovenchuk V N American Mineralogist 89 (2004) 1655-1666 Origin of diffuse superstructure reflections in labuntsovite-group minerals Note: Predicted ordered structure Locality: Khibiny alkaline complex, Kola peninsula, Russia _database_code_amcsd 0003655 CELL PARAMETERS: 14.2670 13.7670 7.7830 90.000 116.953 90.000 SPACE GROUP: Cm ATOM X Y Z OCCUPANCY ISO(B) Ti 0.25000 0.25000 0.50000 1.000 0.800 Ti 0.00000 0.22670 0.50000 1.000 0.800 Si 0.20840 0.11020 0.80430 1.000 0.500 Si -0.20840 0.11020 -0.80430 1.000 0.500 Si 0.32100 0.11110 0.25110 1.000 0.500 Si -0.32100 0.11110 -0.25110 1.000 0.500 O 0.08240 0.11600 0.67550 1.000 1.000 O -0.08240 0.11600 -0.67550 1.000 1.000 O 0.10120 0.22300 0.39220 1.000 1.000 OH -0.10120 0.22300 -0.39220 1.000 1.000 O 0.42040 0.18100 0.30190 1.000 1.000 O -0.42040 0.18100 -0.30190 1.000 1.000 O 0.26640 0.12410 0.39160 1.000 1.000 O -0.26640 0.12410 -0.39160 1.000 1.000 O 0.36620 0.00000 0.27120 1.000 1.000 O -0.36620 0.00000 -0.27120 1.000 1.000 O 0.23230 0.12780 0.02820 1.000 1.000 O -0.23230 0.12780 -0.02820 1.000 1.000 O 0.24760 0.00000 0.78670 1.000 1.000 O -0.24760 0.00000 -0.78670 1.000 1.000 O 0.27430 0.18390 0.74040 1.000 1.000 O -0.27430 0.18390 -0.74040 1.000 1.000 Ba 0.08720 0.00000 0.34250 1.000 1.500 K 0.42070 0.00000 0.70450 1.000 1.500 K -0.42070 0.00000 -0.70450 1.000 1.500 Na -0.41340 0.26290 -0.00120 1.000 1.500 Wa -0.02540 0.11290 -0.00590 1.000 1.000 Wa 0.47320 0.14690 0.00950 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 12 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 7.568845977 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.47 38.88 9.3416 1 1 0 12.76 83.91 6.9376 0 0 1 12.86 8.89 6.8835 0 2 0 13.12 46.04 6.7479 -1 1 1 13.93 40.22 6.3586 2 0 0 13.99 30.00 6.3296 -2 0 1 18.15 34.58 4.8864 0 2 1 18.29 7.95 4.8501 1 1 1 19.00 6.75 4.6708 2 2 0 19.05 27.64 4.6592 -2 2 1 20.03 5.97 4.4334 -3 1 1 20.58 3.28 4.3166 1 3 0 21.94 17.66 4.0514 3 1 0 22.52 16.36 3.9476 -1 3 1 24.21 6.19 3.6756 -1 1 2 24.97 23.76 3.5667 -4 0 1 25.57 2.40 3.4840 -3 1 2 25.68 8.95 3.4688 0 0 2 25.93 1.36 3.4356 1 3 1 26.31 12.74 3.3871 2 2 1 26.42 11.38 3.3740 -2 2 2 27.21 6.95 3.2776 -3 3 1 28.07 13.48 3.1793 4 0 0 28.18 100.00 3.1668 -4 2 1 28.20 18.96 3.1648 -4 0 2 28.67 5.55 3.1139 3 3 0 28.82 72.92 3.0977 0 2 2 28.96 58.60 3.0832 0 4 1 29.51 41.42 3.0268 2 4 0 29.54 39.40 3.0237 -2 4 1 29.97 10.88 2.9811 3 1 1 30.33 24.99 2.9473 1 1 2 30.48 1.72 2.9332 -1 3 2 30.98 20.63 2.8863 4 2 0 31.10 18.48 2.8755 -4 2 2 31.58 3.23 2.8330 -3 3 2 32.18 1.54 2.7814 -5 1 1 33.29 1.94 2.6910 1 5 0 33.56 4.46 2.6706 -5 1 2 34.58 8.56 2.5942 -1 5 1 34.62 13.08 2.5912 2 0 2 34.75 29.58 2.5813 -2 0 3 34.80 39.78 2.5779 2 4 1 34.88 33.17 2.5721 -2 4 2 35.31 4.59 2.5422 3 3 1 35.39 4.46 2.5364 -3 1 3 35.61 4.91 2.5212 1 3 2 35.90 1.13 2.5011 5 1 0 36.02 8.95 2.4937 4 0 1 36.23 18.43 2.4797 -4 0 3 36.27 8.51 2.4767 -4 4 1 36.79 7.06 2.4432 0 4 2 36.80 5.21 2.4425 -1 1 3 36.97 4.06 2.4315 1 5 1 37.07 4.43 2.4250 2 2 2 37.20 1.37 2.4170 -2 2 3 37.91 9.27 2.3735 -3 5 1 38.39 4.44 2.3446 4 2 1 38.45 4.46 2.3414 -6 0 2 38.45 5.28 2.3413 -5 3 2 38.55 12.69 2.3354 4 4 0 38.59 1.60 2.3330 -4 2 3 38.65 5.14 2.3296 -4 4 2 38.95 6.48 2.3125 0 0 3 39.01 4.70 2.3091 3 5 0 39.56 1.46 2.2779 -5 1 3 40.09 6.60 2.2493 -3 3 3 40.40 3.01 2.2325 -1 5 2 40.63 3.15 2.2204 -6 2 1 40.70 2.27 2.2167 -6 2 2 41.18 7.75 2.1921 0 2 3 41.27 7.71 2.1873 -3 5 2 41.45 1.97 2.1784 0 6 1 41.86 3.41 2.1583 2 6 0 41.88 4.55 2.1571 -2 6 1 42.66 12.77 2.1195 6 0 0 42.86 9.65 2.1099 -6 0 3 43.60 9.89 2.0761 5 1 1 43.84 3.58 2.0651 -2 4 3 44.30 8.64 2.0448 3 5 1 44.55 3.80 2.0339 1 5 2 44.89 6.79 2.0194 4 4 1 45.06 13.18 2.0119 -4 4 3 45.11 2.48 2.0100 -7 1 2 45.14 1.50 2.0085 3 3 2 45.91 2.33 1.9769 -5 5 1 45.92 6.47 1.9764 2 6 1 45.98 1.87 1.9738 -2 6 2 46.02 1.50 1.9722 -7 1 1 46.69 6.56 1.9454 4 0 2 46.74 2.02 1.9436 1 7 0 46.87 6.40 1.9384 -6 4 1 46.93 3.23 1.9359 -6 4 2 46.94 1.40 1.9358 -5 5 2 46.95 2.41 1.9354 -4 0 4 47.09 4.24 1.9297 -4 6 1 47.37 3.34 1.9192 1 3 3 47.51 10.83 1.9137 0 6 2 47.54 1.17 1.9126 2 0 3 47.62 2.00 1.9097 5 3 1 47.71 1.88 1.9062 -1 7 1 48.10 3.76 1.8916 -7 1 3 48.34 3.29 1.8829 -3 5 3 48.77 2.40 1.8673 -5 1 4 48.96 3.23 1.8606 4 6 0 49.04 5.45 1.8576 -4 6 2 49.46 1.37 1.8428 2 2 3 49.60 3.71 1.8378 -2 2 4 49.89 1.95 1.8278 -7 3 1 50.20 1.00 1.8173 -1 1 4 50.40 4.60 1.8107 6 0 1 50.57 6.52 1.8048 6 4 0 50.68 1.81 1.8011 7 1 0 50.70 4.52 1.8006 -6 0 4 50.75 5.66 1.7988 -6 4 3 51.20 1.46 1.7841 3 7 0 51.23 12.24 1.7833 -8 0 2 51.65 1.04 1.7696 -5 5 3 52.24 1.08 1.7511 6 2 1 52.34 2.29 1.7480 -1 7 2 52.53 2.01 1.7420 -6 2 4 52.77 6.36 1.7347 3 5 2 52.78 6.45 1.7344 0 0 4 52.94 1.96 1.7295 -8 0 1 53.10 3.21 1.7249 -8 0 3 53.23 16.43 1.7209 0 8 0 53.33 1.13 1.7178 2 6 2 53.46 1.35 1.7140 3 1 3 53.85 1.83 1.7025 -1 3 4 54.16 6.32 1.6936 4 4 2 54.33 4.78 1.6885 4 6 1 54.39 12.62 1.6870 -4 4 4 54.48 2.17 1.6841 -4 6 3 54.57 3.38 1.6818 0 2 4 54.72 2.30 1.6774 -8 2 1 54.76 1.84 1.6762 1 5 3 54.87 1.94 1.6731 -8 2 3 54.92 2.60 1.6718 2 4 3 54.98 1.18 1.6703 0 8 1 54.99 1.76 1.6698 5 5 1 55.30 1.60 1.6611 2 8 0 55.80 1.27 1.6476 1 7 2 56.07 3.25 1.6403 -6 6 1 56.12 6.50 1.6388 -6 6 2 56.50 7.04 1.6288 0 6 3 56.96 1.27 1.6167 3 3 3 57.05 1.84 1.6143 -7 5 1 57.15 3.88 1.6117 1 1 4 57.51 1.15 1.6024 6 4 1 57.79 4.27 1.5955 -6 4 4 58.02 1.39 1.5897 8 0 0 58.10 1.85 1.5877 -3 5 4 58.27 1.22 1.5834 -8 4 2 58.71 1.01 1.5725 -2 8 2 59.10 1.08 1.5632 4 0 3 59.36 2.20 1.5569 6 6 0 59.43 1.76 1.5553 -5 5 4 59.52 3.22 1.5531 -6 6 3 59.66 5.42 1.5499 -4 8 1 59.70 2.76 1.5489 8 2 0 59.85 9.77 1.5454 -8 4 1 59.99 5.38 1.5422 -8 2 4 59.99 5.41 1.5420 -8 4 3 60.44 1.52 1.5317 -3 1 5 60.69 1.09 1.5260 -1 5 4 60.76 1.90 1.5244 4 2 3 61.01 3.81 1.5187 1 9 0 61.03 1.09 1.5183 -6 0 5 61.04 4.14 1.5180 -4 2 5 61.11 1.63 1.5164 7 5 0 61.32 1.52 1.5118 -4 8 2 61.62 2.26 1.5052 -2 0 5 61.75 1.82 1.5022 7 3 1 61.97 1.17 1.4974 -5 7 3 62.29 1.47 1.4905 6 2 2 63.08 1.77 1.4737 2 2 4 63.24 2.31 1.4704 -2 2 5 63.42 1.21 1.4666 -2 6 4 63.58 2.56 1.4633 3 5 3 64.58 2.03 1.4432 8 4 0 64.79 1.23 1.4389 3 9 0 64.85 2.62 1.4377 -8 4 4 64.96 1.39 1.4355 5 7 1 65.15 3.91 1.4319 -2 8 3 65.59 8.41 1.4233 4 4 3 65.86 8.75 1.4181 -4 4 5 65.95 4.67 1.4164 4 8 1 66.09 5.51 1.4138 -4 8 3 66.14 4.32 1.4128 5 1 3 66.52 1.49 1.4056 9 1 0 67.06 1.01 1.3956 6 4 2 67.30 1.15 1.3912 3 1 4 67.53 3.30 1.3870 8 2 1 67.55 1.01 1.3866 -6 8 2 67.72 1.21 1.3836 0 6 4 67.93 2.84 1.3798 -8 2 5 68.11 1.82 1.3767 0 10 0 68.35 2.80 1.3724 -9 5 2 68.81 3.35 1.3644 1 9 2 69.67 4.32 1.3496 -5 5 5 69.93 1.36 1.3452 -2 10 1 70.28 1.56 1.3394 -10 2 1 70.49 1.47 1.3360 6 8 0 70.54 2.82 1.3351 -9 5 1 71.93 2.47 1.3127 -10 4 2 72.01 4.20 1.3114 -10 4 3 72.94 1.26 1.2969 6 0 3 73.03 1.87 1.2956 4 0 4 73.35 1.06 1.2907 -4 0 6 73.38 1.86 1.2903 -6 0 6 73.47 2.92 1.2889 4 8 2 73.61 3.41 1.2869 0 4 5 73.77 1.28 1.2844 -1 5 5 73.77 4.33 1.2843 -4 10 1 74.09 5.78 1.2796 0 10 2 74.53 2.72 1.2732 4 2 4 74.63 1.05 1.2717 10 0 0 74.67 1.68 1.2711 6 6 2 74.80 1.86 1.2692 -10 4 1 74.85 1.49 1.2686 -4 2 6 75.01 1.11 1.2662 -6 6 5 75.04 3.58 1.2657 -10 4 4 75.08 1.14 1.2652 -7 1 6 76.03 1.47 1.2517 1 7 4 76.28 1.21 1.2483 -5 3 6 76.35 1.91 1.2474 6 8 1 76.58 1.36 1.2441 -6 8 4 77.00 3.49 1.2383 -8 8 2 77.14 1.49 1.2365 5 9 1 77.68 1.38 1.2292 7 5 2 77.86 1.31 1.2269 8 2 2 78.22 2.15 1.2221 -7 9 2 78.71 1.79 1.2158 2 10 2 79.23 1.67 1.2091 -3 11 1 79.55 2.73 1.2050 8 6 1 79.92 1.90 1.2003 -8 6 5 80.44 1.93 1.1939 -7 9 3 80.94 1.37 1.1877 1 5 5 82.24 1.02 1.1723 8 4 2 83.18 1.44 1.1613 -9 3 6 85.76 1.02 1.1329 -2 8 5 86.14 1.13 1.1289 -2 12 1 86.52 1.22 1.1249 -4 6 6 89.64 1.58 1.0937 -6 10 4 89.94 1.01 1.0908 -8 6 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.