Lemmleinite-Ba Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070650 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 Sample A2 at T = -160 deg C Locality: Khibiny alkaline complex, Kola peninsula, Russia CELL PARAMETERS: 14.2410 13.7410 7.7560 90.000 116.680 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Ti 0.25000 0.25000 0.50000 1.000 1.068 Ti 0.00000 0.22676 0.50000 1.000 1.083 Si 0.20835 0.11018 0.80434 1.000 0.318 Si 0.32098 0.11115 0.25107 1.000 0.346 O 0.08243 0.11596 0.67550 1.000 0.530 O 0.10118 0.22302 0.39790 0.500 0.560 OH 0.10118 0.22302 0.39790 0.500 0.560 O 0.42044 0.18104 0.30190 1.000 0.650 O 0.26639 0.12413 0.39160 1.000 0.520 O 0.36620 0.00000 0.27120 1.000 0.510 O 0.23232 0.12784 0.02820 1.000 0.590 O 0.24760 0.00000 0.78670 1.000 0.450 O 0.27432 0.18389 0.74040 1.000 0.460 Ba 0.08723 0.00000 0.34250 0.453 0.453 Wa 0.10980 0.00000 0.34900 0.493 1.500 Mn 0.00000 0.00000 0.50000 0.493 0.510 K 0.42068 0.00000 0.70446 0.854 1.220 Na 0.42940 0.05090 0.73100 0.076 0.700 Na 0.41340 0.26290 0.01160 0.473 1.320 Wa -0.02540 0.11290 -0.00590 0.500 1.670 Wa 0.47320 0.14690 0.00950 0.500 1.350 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: 7.893085124 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.47 36.37 9.3364 1 1 0 12.77 68.83 6.9302 0 0 1 13.16 7.48 6.7252 -1 1 1 13.92 15.67 6.3624 2 0 0 14.05 30.64 6.3046 -2 0 1 18.18 5.10 4.8791 0 2 1 18.28 11.81 4.8520 1 1 1 19.01 2.97 4.6682 2 2 0 20.61 2.98 4.3096 1 3 0 21.93 5.67 4.0529 3 1 0 23.07 3.14 3.8560 -2 0 2 25.01 14.30 3.5600 -4 0 1 25.71 3.91 3.4651 0 0 2 25.95 1.78 3.4331 1 3 1 26.30 22.18 3.3888 2 2 1 26.51 10.87 3.3626 -2 2 2 27.27 3.86 3.2700 -3 3 1 28.05 16.30 3.1812 4 0 0 28.23 100.00 3.1609 -4 2 1 28.31 21.00 3.1523 -4 0 2 28.86 53.34 3.0939 0 2 2 29.01 55.84 3.0779 0 4 1 29.55 31.14 3.0228 2 4 0 29.61 29.44 3.0165 -2 4 1 29.94 12.39 2.9847 3 1 1 30.33 23.47 2.9473 1 1 2 30.98 20.22 2.8868 4 2 0 31.22 9.20 2.8651 -4 2 2 34.59 12.51 2.5931 2 0 2 34.65 6.49 2.5887 -1 5 1 34.82 39.48 2.5766 2 4 1 34.86 19.97 2.5735 -2 0 3 34.98 23.96 2.5650 -2 4 2 35.96 7.94 2.4971 4 0 1 36.34 10.39 2.4720 -4 4 1 36.38 20.63 2.4693 -4 0 3 36.84 5.39 2.4396 0 4 2 36.88 3.58 2.4375 -1 1 3 37.02 4.11 2.4283 1 5 1 37.06 2.45 2.4260 2 2 2 37.99 7.49 2.3685 -3 5 1 38.56 1.75 2.3350 -6 0 2 38.57 3.88 2.3341 4 4 0 38.75 1.14 2.3237 -4 2 3 38.77 2.71 2.3226 -4 4 2 38.99 4.68 2.3101 0 0 3 40.23 3.69 2.2417 -3 3 3 40.49 2.31 2.2277 -1 5 2 40.82 2.40 2.2108 -6 2 2 41.23 7.21 2.1896 0 2 3 41.39 5.54 2.1813 -3 5 2 41.93 3.64 2.1548 2 6 0 42.63 9.52 2.1208 6 0 0 43.04 9.29 2.1015 -6 0 3 43.54 6.98 2.0787 5 1 1 44.32 10.55 2.0440 3 5 1 44.60 2.94 2.0318 1 5 2 44.87 7.18 2.0199 4 4 1 45.12 2.92 2.0095 3 3 2 45.21 3.37 2.0055 -7 1 2 45.22 10.73 2.0050 -4 4 3 45.97 8.40 1.9743 2 6 1 45.98 2.06 1.9737 -5 5 1 46.10 1.29 1.9691 -2 6 2 46.63 7.05 1.9478 4 0 2 46.93 2.05 1.9360 -6 4 1 47.06 4.14 1.9311 -6 4 2 47.14 2.33 1.9280 -4 0 4 47.19 3.40 1.9261 -4 6 1 47.39 2.22 1.9182 1 3 3 47.59 7.27 1.9106 0 6 2 48.28 4.24 1.8849 -7 1 3 48.49 2.39 1.8774 -3 5 3 48.98 3.04 1.8596 -5 1 4 49.01 2.63 1.8586 4 6 0 49.15 1.70 1.8537 -7 3 2 49.17 2.55 1.8528 -4 6 2 49.74 2.42 1.8332 -2 2 4 50.33 2.55 1.8129 6 0 1 50.58 4.21 1.8046 6 4 0 50.93 4.37 1.7929 -6 0 4 50.94 5.33 1.7927 -6 4 3 51.33 11.55 1.7800 -8 0 2 52.45 2.10 1.7445 -1 7 2 52.77 1.93 1.7348 -6 2 4 52.78 7.72 1.7346 3 5 2 52.84 6.98 1.7326 0 0 4 52.97 2.04 1.7287 -8 0 1 53.28 1.19 1.7194 -8 0 3 53.34 16.96 1.7176 0 8 0 54.13 6.47 1.6944 4 4 2 54.36 2.86 1.6878 4 6 1 54.58 13.09 1.6813 -4 4 4 54.63 2.88 1.6800 0 2 4 54.66 1.29 1.6791 -4 6 3 54.81 1.29 1.6748 1 5 3 54.98 1.75 1.6701 5 5 1 56.15 1.80 1.6380 -6 6 1 56.26 7.21 1.6350 -6 6 2 56.59 6.42 1.6264 0 6 3 56.93 1.45 1.6173 3 3 3 57.12 1.19 1.6126 -7 5 1 57.18 3.70 1.6109 1 1 4 57.48 1.58 1.6034 6 4 1 58.03 2.71 1.5895 -6 4 4 58.28 2.75 1.5833 -3 5 4 58.39 1.22 1.5804 -8 4 2 59.03 1.02 1.5648 4 0 3 59.40 1.92 1.5561 6 6 0 59.66 1.79 1.5499 -5 5 4 59.67 1.43 1.5496 8 2 0 59.72 4.38 1.5484 -6 6 3 59.78 4.54 1.5470 -4 8 1 59.90 9.55 1.5442 -8 4 1 60.18 4.80 1.5376 -8 4 3 60.24 4.08 1.5362 -8 2 4 60.63 2.24 1.5274 -3 1 5 61.12 1.94 1.5162 7 5 0 61.14 4.26 1.5159 1 9 0 61.27 2.31 1.5130 -4 2 5 61.48 1.36 1.5083 -4 8 2 61.70 1.77 1.5035 7 3 1 61.77 3.04 1.5018 -2 0 5 63.09 1.40 1.4736 2 2 4 63.40 2.91 1.4671 -2 2 5 63.52 1.11 1.4646 1 9 1 63.58 1.76 1.4633 3 5 3 64.57 2.31 1.4434 8 4 0 65.11 2.35 1.4326 -8 4 4 65.14 1.03 1.4320 2 8 2 65.32 2.85 1.4286 -2 8 3 65.55 7.95 1.4240 4 4 3 66.02 4.44 1.4152 4 8 1 66.05 5.61 1.4144 5 1 3 66.10 9.13 1.4136 -4 4 5 66.29 5.90 1.4100 -4 8 3 66.48 1.50 1.4064 9 1 0 67.27 1.05 1.3918 3 1 4 67.45 2.66 1.3884 8 2 1 68.25 2.24 1.3741 0 10 0 68.26 2.42 1.3741 -8 2 5 68.48 2.98 1.3702 -9 5 2 68.93 2.94 1.3623 1 9 2 69.94 3.99 1.3450 -5 5 5 70.09 1.19 1.3426 -2 10 1 70.30 2.21 1.3390 -10 2 1 70.56 1.04 1.3348 6 8 0 70.60 3.32 1.3341 -9 5 1 70.80 1.04 1.3309 -10 2 4 72.04 2.21 1.3109 -10 4 2 72.21 3.76 1.3083 -10 4 3 72.84 1.43 1.2986 6 0 3 72.97 1.87 1.2965 4 0 4 73.51 3.41 1.2883 4 8 2 73.71 3.58 1.2854 0 4 5 73.71 1.68 1.2853 -6 0 6 73.91 1.68 1.2823 -1 5 5 73.94 3.74 1.2819 -4 10 1 74.25 4.82 1.2773 0 10 2 74.47 1.54 1.2740 4 2 4 74.64 1.41 1.2716 6 6 2 74.84 2.09 1.2687 -10 4 1 75.32 2.95 1.2617 -10 4 4 75.44 1.02 1.2601 -7 1 6 76.13 1.51 1.2504 1 7 4 76.38 1.46 1.2469 6 8 1 76.59 1.12 1.2441 -5 3 6 76.86 1.72 1.2403 -6 8 4 77.18 3.66 1.2360 -8 8 2 77.74 1.03 1.2284 8 2 2 78.22 1.23 1.2221 -3 3 6 78.41 2.42 1.2196 -7 9 2 78.83 1.99 1.2142 2 10 2 79.41 1.82 1.2068 -3 11 1 79.52 2.38 1.2054 8 6 1 80.27 1.63 1.1960 -8 6 5 80.69 1.91 1.1909 -7 9 3 81.02 1.05 1.1868 1 5 5 82.21 1.11 1.1726 -10 6 1 83.60 1.03 1.1566 -9 3 6 85.98 1.64 1.1306 -2 8 5 89.96 1.66 1.0906 -6 10 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.