Labuntsovite-Mn Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110169 Rastsvetaeva R K, Chukanov N V, Pekov I V, Shlyukova Z V, Khomyakov A P Crystallography Reports 43 (1998) 820-827 Structures of two potassium-rich labuntsovites in relation to the crystal chemistry of minerals of the labuntsovite-nenadkevichite family Sample: I _database_code_amcsd 0012358 CELL PARAMETERS: 14.1480 13.7430 7.7410 90.000 116.600 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Na 0.40840 0.26400 0.00510 0.500 4.600 K 0.41750 0.00000 0.70100 0.900 5.600 Ti 0.25000 0.25000 0.50000 0.800 2.070 Nb 0.25000 0.25000 0.50000 0.200 2.070 Ti 0.00000 0.22570 0.50000 0.800 1.910 Nb 0.00000 0.22570 0.50000 0.200 1.910 Mn 0.00000 0.00000 0.50000 0.200 2.100 Si 0.32130 0.11060 0.25030 1.000 1.190 Si 0.20740 0.10960 0.80110 1.000 1.160 O 0.08340 0.12200 0.67990 1.000 1.700 O 0.27350 0.18050 0.73650 1.000 1.500 O 0.26480 0.12790 0.38370 1.000 1.600 O 0.36430 0.00000 0.27750 1.000 1.700 O 0.24040 0.00000 0.77570 1.000 1.700 O 0.42140 0.17820 0.30520 1.000 1.800 O 0.23710 0.12620 0.02620 1.000 1.900 OH 0.09990 0.22520 0.39580 1.000 1.700 K 0.08620 0.00000 0.33960 0.800 3.300 Wa 0.08620 0.00000 0.33960 0.200 3.300 Ow 0.50000 0.14450 0.00000 1.000 9.500 Ow 0.00000 0.12390 0.00000 1.000 9.600 H 0.48100 0.11800 0.89000 1.000 1.000 H 0.04900 0.13300 0.10000 1.000 5.000 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: 6.753838960 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.50 2.44 9.3076 1 1 0 12.79 100.00 6.9216 0 0 1 12.88 46.35 6.8715 0 2 0 13.19 5.39 6.7132 -1 1 1 14.00 32.44 6.3252 2 0 0 14.12 41.87 6.2730 -2 0 1 18.19 48.65 4.8765 0 2 1 18.32 1.28 4.8426 1 1 1 19.16 1.73 4.6328 -2 2 1 20.62 2.54 4.3073 1 3 0 22.05 5.87 4.0313 3 1 0 22.90 3.41 3.8830 2 0 1 23.12 5.15 3.8468 -2 0 2 25.18 9.67 3.5368 -4 0 1 25.74 2.92 3.4608 0 0 2 26.36 4.53 3.3806 2 2 1 26.56 2.05 3.3566 -2 2 2 28.22 22.24 3.1626 4 0 0 28.38 91.96 3.1447 -4 2 1 28.46 26.41 3.1365 -4 0 2 28.89 71.52 3.0909 0 2 2 29.01 57.42 3.0775 0 4 1 29.59 28.31 3.0191 2 4 0 29.65 35.17 3.0134 -2 4 1 30.05 7.82 2.9737 3 1 1 30.38 16.86 2.9426 1 1 2 31.13 18.45 2.8729 4 2 0 31.35 10.94 2.8533 -4 2 2 32.44 1.53 2.7603 -5 1 1 34.66 5.27 2.5884 -1 5 1 34.67 9.08 2.5872 2 0 2 34.87 25.79 2.5731 2 4 1 34.92 18.31 2.5693 -2 0 3 35.02 18.46 2.5625 -2 4 2 35.39 2.64 2.5364 3 3 1 35.67 2.37 2.5170 1 3 2 36.13 10.56 2.4864 4 0 1 36.46 17.01 2.4644 -4 4 1 36.51 19.41 2.4610 -4 0 3 36.86 16.40 2.4383 0 4 2 36.92 1.19 2.4346 -1 1 3 37.03 1.25 2.4274 1 5 1 38.05 4.59 2.3650 -3 5 1 38.70 1.58 2.3269 4 4 0 38.88 1.48 2.3164 -4 4 2 39.04 1.42 2.3072 0 0 3 40.30 3.47 2.2377 -3 3 3 40.51 5.62 2.2269 -1 5 2 41.00 1.31 2.2012 3 1 2 41.28 5.52 2.1872 0 2 3 41.45 2.48 2.1784 -3 5 2 41.95 2.22 2.1536 2 6 0 42.89 7.82 2.1084 6 0 0 43.27 6.31 2.0910 -6 0 3 43.40 1.29 2.0848 1 1 3 43.74 4.65 2.0694 5 1 1 44.39 6.96 2.0406 3 5 1 44.63 3.19 2.0304 1 5 2 45.01 6.20 2.0143 4 4 1 45.33 8.33 2.0007 -4 4 3 45.52 1.41 1.9929 -7 1 2 46.00 2.60 1.9728 2 6 1 46.14 2.01 1.9675 -5 5 1 46.79 4.14 1.9415 4 0 2 46.83 1.93 1.9401 1 7 0 47.15 2.15 1.9274 -6 4 1 47.26 1.22 1.9234 -4 0 4 47.27 1.91 1.9230 -6 4 2 47.28 1.28 1.9225 -4 6 1 47.45 1.55 1.9159 1 3 3 47.47 2.18 1.9154 0 4 3 47.61 8.63 1.9101 0 6 2 48.55 1.58 1.8751 -3 5 3 48.57 2.51 1.8746 -7 1 3 49.11 1.88 1.8551 4 6 0 49.19 1.04 1.8522 -4 2 4 49.26 2.18 1.8498 -4 6 2 49.80 1.16 1.8309 -2 2 4 50.59 2.40 1.8043 6 0 1 50.81 2.08 1.7970 6 4 0 51.14 1.54 1.7862 -6 4 3 51.14 3.76 1.7861 -6 0 4 51.69 11.85 1.7684 -8 0 2 52.46 1.12 1.7442 -1 7 2 52.87 5.62 1.7317 3 5 2 52.91 6.87 1.7304 0 0 4 53.33 12.96 1.7179 0 8 0 53.34 1.32 1.7176 -8 0 1 53.51 1.29 1.7126 -8 2 2 54.27 5.69 1.6903 4 4 2 54.47 4.98 1.6846 4 6 1 54.69 11.52 1.6783 -4 4 4 54.70 1.96 1.6780 0 2 4 54.75 3.59 1.6767 -4 6 3 54.87 1.75 1.6733 1 5 3 55.12 2.00 1.6663 -8 2 1 55.15 1.63 1.6653 5 5 1 55.39 2.61 1.6586 -8 2 3 55.42 1.84 1.6578 2 8 0 56.35 1.37 1.6328 -6 6 1 56.45 4.95 1.6301 -6 6 2 56.62 5.69 1.6255 0 6 3 57.27 1.71 1.6087 1 1 4 57.71 1.17 1.5974 6 4 1 58.22 2.45 1.5848 -6 4 4 58.35 2.01 1.5815 -3 5 4 59.20 1.06 1.5607 4 0 3 59.85 2.10 1.5452 -4 8 1 59.90 2.06 1.5443 -6 6 3 60.03 2.31 1.5410 8 2 0 60.24 7.89 1.5363 -8 4 1 60.50 5.32 1.5303 -8 4 3 60.56 4.15 1.5289 -8 2 4 60.87 2.94 1.5219 4 2 3 61.13 2.28 1.5160 1 9 0 61.39 4.51 1.5102 -4 2 5 61.40 2.14 1.5100 7 5 0 61.55 1.73 1.5067 -4 8 2 61.86 2.05 1.4998 -2 0 5 62.29 1.24 1.4905 -5 7 3 63.09 1.26 1.4736 3 7 2 63.49 1.18 1.4653 -2 2 5 63.52 1.13 1.4646 1 9 1 63.70 1.01 1.4610 3 5 3 64.92 2.96 1.4365 8 4 0 65.34 2.03 1.4281 -2 8 3 65.42 3.29 1.4266 -8 4 4 65.71 5.91 1.4209 4 4 3 66.11 3.84 1.4133 4 8 1 66.21 7.23 1.4114 -4 4 5 66.27 3.01 1.4103 5 1 3 66.36 4.34 1.4086 -4 8 3 66.84 1.74 1.3998 -8 6 2 67.42 1.05 1.3891 3 1 4 67.83 1.54 1.3817 8 2 1 68.56 1.37 1.3687 -8 2 5 68.86 2.14 1.3635 -9 5 2 68.95 1.83 1.3620 1 9 2 70.08 2.76 1.3426 -5 5 5 70.10 1.66 1.3425 -2 10 1 71.00 1.87 1.3276 -9 5 1 72.51 1.32 1.3035 -10 4 2 72.66 2.46 1.3012 -10 4 3 73.16 1.91 1.2936 4 0 4 73.63 1.51 1.2866 4 8 2 73.75 1.27 1.2846 -4 0 6 73.80 2.08 1.2840 0 4 5 73.91 1.25 1.2823 -6 0 6 74.00 2.75 1.2810 -4 10 1 74.25 3.46 1.2773 0 10 2 74.66 1.72 1.2713 4 2 4 74.87 1.01 1.2682 6 6 2 75.25 1.07 1.2628 -4 2 6 75.33 1.05 1.2617 -10 4 1 75.77 1.81 1.2555 -10 4 4 76.65 1.01 1.2432 8 0 2 77.46 2.29 1.2322 -8 8 2 78.62 1.60 1.2168 -7 9 2 78.87 1.44 1.2137 2 10 2 79.44 1.04 1.2064 -3 11 1 79.86 1.20 1.2011 8 6 1 80.89 1.31 1.1883 -7 9 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.