Magnesioastrophyllite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120068 Shi N, Ma Z, Li G, Yamnova M A, Pushcharovsky D Y Acta Crystallographica B54 (1998) 109-114 Structure refinement of monoclinic astrophyllite Locality: Khibina alkaline massif, Russia _database_code_amcsd 0009902 CELL PARAMETERS: 10.3770 23.1940 5.3350 90.000 99.630 90.000 SPACE GROUP: A2 ATOM X Y Z OCCUPANCY ISO(B) K 0.00000 0.00470 0.00000 0.050 1.224 Na 0.00000 0.00470 0.00000 0.950 1.224 Na 0.50000 0.00480 0.00000 0.950 1.540 K 0.50000 0.00480 0.00000 0.050 1.540 K 0.50000 -0.13404 0.50000 0.900 2.519 Na 0.50000 -0.13404 0.50000 0.100 2.519 K 0.50000 0.14335 0.50000 1.000 2.313 Fe 0.00000 -0.07000 0.50000 0.900 1.555 Mg 0.00000 -0.07000 0.50000 0.100 1.555 Fe 0.00000 0.07849 0.50000 0.950 0.766 Mg 0.00000 0.07849 0.50000 0.050 0.766 Fe 0.00000 -0.13960 0.00000 0.700 1.358 Mg 0.00000 -0.13960 0.00000 0.300 1.358 Fe 0.00000 0.14983 0.00000 0.550 0.813 Mg 0.00000 0.14983 0.00000 0.450 0.813 Mg 0.00000 -0.20778 0.50000 0.600 0.963 Fe 0.00000 -0.20778 0.50000 0.400 0.963 Mg 0.00000 0.21977 0.50000 0.500 0.561 Fe 0.00000 0.21977 0.50000 0.500 0.561 Ti 0.28802 0.00415 0.43713 1.000 0.869 Si 0.26410 -0.21274 -0.07820 1.000 0.916 Si 0.26490 0.22238 -0.07970 1.000 0.900 Si 0.27100 -0.08085 -0.07040 1.000 1.042 Si -0.27130 0.09007 0.07900 1.000 0.892 O 0.11680 0.00270 0.40370 1.000 1.248 O 0.11460 -0.07760 -0.12850 1.000 1.090 O -0.11420 0.08600 0.14470 1.000 1.413 O 0.34190 -0.05250 0.70370 1.000 1.437 O 0.33660 0.06250 0.69810 1.000 1.705 O 0.32930 -0.05420 0.19870 1.000 1.532 O 0.32960 0.06050 0.19460 1.000 2.479 O 0.32000 -0.14770 -0.04200 1.000 1.398 O -0.32720 0.15870 0.06710 1.000 1.508 O 0.10410 -0.21470 -0.12660 1.000 1.398 O -0.10970 0.22070 0.13140 1.000 0.734 O 0.32350 -0.24650 0.69240 1.000 1.279 O 0.32050 -0.24960 0.18010 1.000 1.326 O 0.10580 -0.14180 0.36430 1.000 0.790 O -0.10100 0.15350 0.63230 1.000 1.777 H -0.15360 0.15000 0.63000 1.000 5.290 H 0.16900 -0.11600 0.36700 1.000 2.527 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 21 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 7.441202454 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.62 1.04 11.5970 0 2 0 8.64 100.00 10.2308 1 0 0 9.45 82.96 9.3606 1 1 0 9.45 12.67 9.3606 -1 1 0 11.45 16.64 7.7313 0 3 0 11.53 5.81 7.6720 1 2 0 11.53 18.46 7.6720 -1 2 0 14.36 9.15 6.1682 -1 3 0 17.29 1.36 5.1296 0 1 1 17.34 11.75 5.1154 2 0 0 17.58 4.45 5.0446 1 4 0 17.58 4.36 5.0446 -1 4 0 17.62 1.73 5.0327 -1 0 1 17.76 6.04 4.9953 2 1 0 17.76 4.71 4.9953 -2 1 0 18.04 2.49 4.9182 -1 1 1 18.52 2.01 4.7902 0 2 1 19.23 3.83 4.6167 -1 -2 1 19.23 2.10 4.6167 -1 2 1 20.82 2.65 4.2661 2 3 0 20.82 4.47 4.2661 -2 3 0 21.03 2.21 4.2248 1 5 0 21.06 1.16 4.2178 -1 -3 1 21.06 2.27 4.2178 -1 3 1 21.65 4.31 4.1047 1 -2 1 21.65 1.27 4.1047 1 2 1 22.12 5.61 4.0185 -2 0 1 22.45 1.64 3.9595 -2 -1 1 23.19 3.11 3.8360 2 4 0 23.19 2.51 3.8360 -2 4 0 23.31 5.36 3.8167 1 -3 1 23.31 1.24 3.8167 1 3 1 23.41 3.57 3.8008 -1 4 1 23.43 3.66 3.7970 -2 2 1 24.97 3.36 3.5656 -2 3 1 25.45 2.49 3.4994 1 -4 1 25.45 1.48 3.4994 1 4 1 26.13 10.76 3.4103 3 0 0 26.26 3.65 3.3943 2 0 1 26.42 2.86 3.3740 -3 1 0 26.42 5.44 3.3740 3 1 0 28.31 3.70 3.1522 1 7 0 28.72 2.00 3.1080 2 3 1 28.72 1.85 3.1080 2 -3 1 29.13 5.99 3.0657 -1 -6 1 29.13 3.42 3.0657 -1 6 1 29.41 1.87 3.0373 -2 -5 1 30.82 1.06 2.9008 1 -6 1 31.01 3.54 2.8842 -3 -3 1 31.01 1.60 2.8842 -3 3 1 32.13 7.05 2.7859 -2 -6 1 32.13 3.18 2.7859 -2 6 1 32.35 6.51 2.7675 -1 -7 1 32.35 10.10 2.7675 -1 7 1 32.69 3.59 2.7398 -3 -4 1 32.69 2.09 2.7398 -3 4 1 32.69 1.14 2.7393 2 5 1 33.90 2.20 2.6444 1 -7 1 33.90 1.69 2.6444 1 7 1 34.09 8.01 2.6299 0 0 2 34.32 6.13 2.6132 0 -1 2 34.32 1.72 2.6132 0 1 2 35.08 5.98 2.5577 4 0 0 35.10 6.06 2.5565 -2 -7 1 35.10 6.75 2.5565 -2 7 1 35.19 2.48 2.5506 2 6 1 35.19 1.29 2.5506 2 -6 1 35.30 4.68 2.5423 4 1 0 35.30 1.01 2.5423 -4 1 0 35.63 1.55 2.5197 3 3 1 35.68 1.76 2.5163 -2 0 2 35.74 4.67 2.5122 -1 8 1 36.07 2.08 2.4898 0 3 2 36.68 4.50 2.4502 1 0 2 36.89 2.52 2.4366 1 -1 2 36.89 1.11 2.4366 1 1 2 37.11 1.90 2.4225 -3 -6 1 37.11 1.41 2.4225 -3 6 1 37.13 1.29 2.4216 3 4 1 37.59 1.15 2.3928 -2 -3 2 37.86 1.27 2.3764 -3 7 0 37.95 2.07 2.3710 2 7 1 37.95 2.94 2.3710 2 -7 1 38.28 2.46 2.3512 -2 8 1 39.62 1.44 2.2747 -3 0 2 39.76 3.80 2.2671 -3 -7 1 39.76 3.14 2.2671 -3 7 1 39.82 1.09 2.2638 -3 1 2 40.94 1.50 2.2045 2 -8 1 41.14 4.40 2.1944 2 0 2 41.14 1.61 2.1942 3 6 1 41.33 1.86 2.1846 2 -1 2 41.33 1.62 2.1846 2 1 2 42.64 1.03 2.1202 -3 -8 1 43.50 1.06 2.0804 -4 6 1 43.58 2.24 2.0767 3 -7 1 43.58 2.35 2.0767 3 7 1 45.12 3.12 2.0092 -4 0 2 45.30 1.70 2.0017 -4 1 2 45.84 1.26 1.9794 -4 7 1 45.84 1.10 1.9794 -4 -7 1 50.91 1.11 1.7937 -5 -6 1 50.91 1.53 1.7937 -5 6 1 51.20 2.41 1.7842 0 13 0 53.00 2.42 1.7278 -5 -7 1 53.00 2.46 1.7278 -5 7 1 53.76 1.21 1.7051 6 0 0 53.92 1.02 1.7005 -6 1 0 54.03 2.92 1.6971 4 0 2 54.19 1.05 1.6926 4 -1 2 54.19 1.57 1.6926 4 1 2 55.46 2.85 1.6567 0 14 0 56.25 1.03 1.6354 1 14 0 57.00 1.04 1.6156 -1 6 3 57.00 1.05 1.6156 -1 -6 3 58.14 1.71 1.5868 5 -7 1 58.14 1.12 1.5868 5 7 1 58.94 2.02 1.5669 -1 -7 3 58.94 2.01 1.5669 -1 7 3 59.47 1.51 1.5543 -6 0 2 59.62 1.02 1.5509 -6 1 2 66.70 1.01 1.4024 6 7 1 66.73 1.35 1.4018 0 -14 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.