Tiragalloite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130101 Gramaccioli C M, Pilati T, Liborio G Acta Crystallographica B35 (1979) 2287-2291 Structure of a manganese(II) arsenatotrisilicate, Mn4[AsSi3O12(OH)]: The presence of a new tetrapolyphosphate-like anion Locality: Molinello, near Chiavari, Liguria, Note: Displacement parameters taken from ICSD _database_code_amcsd 0009690 CELL PARAMETERS: 6.6770 19.9570 7.5920 90.000 95.510 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Mn 0.25844 0.64836 -0.14601 1.000 0.552 Mn -0.45780 0.58376 0.54669 1.000 0.531 Mn 0.76253 0.50915 0.24515 1.000 0.688 Mn 0.05246 0.74596 0.13942 1.000 0.647 As 0.43066 0.30163 -0.21252 1.000 0.843 Si 0.23118 0.36790 0.08072 1.000 0.743 Si 0.26741 0.52059 0.16158 1.000 0.723 Si 0.04814 0.59788 0.44013 1.000 0.777 O 0.27074 0.23802 -0.18296 1.000 1.011 O 0.45977 0.31980 -0.42138 1.000 1.220 O 0.64941 0.28926 -0.09053 1.000 1.238 O 0.31652 0.36999 -0.12036 1.000 0.852 O 0.03333 0.32369 0.07199 1.000 0.972 O 0.41456 0.34321 0.21941 1.000 0.845 O 0.17699 0.44584 0.11549 1.000 0.946 O 0.30120 0.55324 -0.02563 1.000 0.910 O 0.45704 0.51577 0.30760 1.000 0.781 O 0.08685 0.55831 0.25473 1.000 0.888 O 0.04933 0.67785 0.38415 1.000 1.187 O 0.22133 0.58601 0.60057 1.000 0.862 O -0.16437 0.56880 0.47657 1.000 1.057 H 0.14000 0.71000 0.45000 1.000 3.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 18 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 6.071385158 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.86 2.23 9.9785 0 2 0 14.04 35.55 6.3057 1 1 0 16.90 7.63 5.2467 -1 0 1 17.48 3.25 5.0743 -1 1 1 17.76 31.14 4.9933 0 3 1 17.78 5.02 4.9893 0 4 0 18.61 65.96 4.7687 1 0 1 18.87 28.94 4.7017 1 3 0 20.64 2.52 4.3026 1 2 1 21.34 8.37 4.1636 0 4 1 21.57 11.86 4.1196 -1 3 1 22.95 5.99 3.8758 1 3 1 23.55 13.37 3.7785 0 0 2 23.97 3.81 3.7125 0 1 2 24.62 2.98 3.6155 -1 4 1 25.20 4.24 3.5336 0 2 2 25.23 56.33 3.5294 0 5 1 25.84 4.30 3.4473 1 4 1 26.04 21.47 3.4218 1 5 0 26.37 1.36 3.3797 -1 1 2 26.80 1.17 3.3262 0 6 0 27.14 46.87 3.2855 0 3 2 27.20 63.64 3.2779 2 1 0 27.50 20.80 3.2431 -1 2 2 28.31 74.87 3.1528 2 2 0 28.64 42.46 3.1169 -2 1 1 29.18 22.18 3.0608 1 5 1 29.34 100.00 3.0443 0 6 1 29.66 84.38 3.0122 0 4 2 29.68 31.77 3.0100 1 2 2 29.69 70.62 3.0088 -2 2 1 30.06 4.50 2.9728 2 3 0 30.74 66.37 2.9083 2 1 1 31.36 54.32 2.8522 1 3 2 31.38 3.79 2.8511 -2 3 1 31.66 2.49 2.8261 -1 4 2 31.73 2.37 2.8199 2 2 1 31.86 38.01 2.8092 -1 6 1 32.63 78.81 2.7440 0 5 2 32.83 1.89 2.7281 1 6 1 33.32 24.24 2.6889 2 3 1 33.59 1.68 2.6678 1 4 2 33.60 31.36 2.6675 0 7 1 33.60 8.52 2.6670 -2 4 1 34.18 21.39 2.6234 -2 0 2 34.22 3.55 2.6201 1 7 0 34.48 23.22 2.6011 -1 5 2 34.48 40.59 2.6010 -2 1 2 35.38 8.81 2.5371 -2 2 2 35.44 26.51 2.5328 2 4 1 35.85 35.87 2.5051 -1 7 1 35.93 28.00 2.4991 0 1 3 35.97 53.60 2.4966 0 6 2 36.28 10.94 2.4761 1 5 2 36.29 16.19 2.4754 -2 5 1 36.73 7.35 2.4470 1 7 1 36.80 16.31 2.4424 0 2 3 36.83 5.85 2.4405 -2 3 2 36.93 14.29 2.4342 -1 0 3 37.21 7.62 2.4163 -1 1 3 37.68 9.43 2.3876 -1 6 2 37.73 1.23 2.3844 2 0 2 37.98 2.31 2.3689 0 8 1 38.02 1.06 2.3670 2 5 1 38.20 11.77 2.3557 0 3 3 38.29 24.93 2.3509 2 6 0 38.78 1.71 2.3220 -2 4 2 38.83 17.15 2.3191 2 2 2 39.35 1.36 2.2898 1 6 2 39.45 3.45 2.2839 1 0 3 39.60 16.61 2.2758 0 7 2 39.72 7.28 2.2691 1 1 3 40.10 3.11 2.2486 0 4 3 40.18 1.70 2.2445 2 3 2 40.82 3.54 2.2104 1 8 1 40.99 3.16 2.2019 3 1 0 41.18 1.99 2.1923 -1 7 2 41.35 35.15 2.1833 -3 0 1 41.74 2.47 2.1638 2 7 0 41.77 13.70 2.1627 3 2 0 42.38 2.56 2.1328 -3 2 1 42.73 5.19 2.1159 1 7 2 42.74 12.71 2.1155 -2 7 1 43.03 2.00 2.1019 3 3 0 43.17 1.58 2.0955 -2 1 3 43.47 5.39 2.0818 0 8 2 43.58 25.35 2.0767 1 4 3 43.91 2.26 2.0618 3 1 1 43.92 6.19 2.0617 -2 2 3 43.96 1.34 2.0598 -2 6 2 44.35 4.61 2.0425 -1 9 1 44.65 3.20 2.0295 3 2 1 44.76 8.79 2.0248 3 4 0 44.93 3.99 2.0173 -1 8 2 45.09 8.76 2.0107 1 9 1 45.15 3.68 2.0081 0 6 3 45.46 22.49 1.9950 2 8 0 45.67 3.30 1.9867 -3 1 2 45.77 13.41 1.9823 1 5 3 46.21 8.12 1.9644 -1 6 3 46.38 2.69 1.9578 -3 2 2 46.39 2.09 1.9573 1 8 2 46.40 2.75 1.9570 -2 8 1 46.88 4.07 1.9379 2 6 2 47.10 3.91 1.9295 0 10 1 47.55 1.53 1.9123 -3 3 2 48.40 7.01 1.8808 0 1 4 48.82 6.02 1.8653 -1 10 1 48.91 2.63 1.8621 -1 9 2 49.08 10.13 1.8563 0 2 4 49.15 12.82 1.8537 -3 4 2 49.22 2.63 1.8512 -1 7 3 49.41 3.90 1.8445 2 9 0 49.43 2.25 1.8438 3 6 0 49.55 7.73 1.8396 3 5 1 49.86 9.94 1.8290 2 7 2 49.89 2.12 1.8280 3 1 2 49.97 2.51 1.8252 -3 6 1 50.20 4.21 1.8174 0 3 4 50.48 5.82 1.8078 -2 8 2 50.95 1.44 1.7924 2 4 3 51.15 3.61 1.7856 -3 5 2 51.25 2.49 1.7825 1 7 3 51.33 1.18 1.7800 -2 6 3 51.65 1.12 1.7696 3 3 2 51.74 1.82 1.7668 0 4 4 51.76 1.32 1.7661 1 1 4 51.81 1.03 1.7647 0 10 2 51.82 19.15 1.7641 0 11 1 52.27 2.04 1.7502 1 11 0 52.30 1.57 1.7493 3 7 0 52.31 1.25 1.7489 -3 0 3 52.37 12.40 1.7469 -1 4 4 52.41 8.18 1.7457 1 2 4 52.53 1.68 1.7422 -1 8 3 52.90 1.79 1.7307 2 5 3 53.14 1.96 1.7237 2 8 2 53.16 11.15 1.7228 3 4 2 53.17 3.76 1.7226 -3 2 3 53.44 5.29 1.7147 -1 11 1 53.49 10.32 1.7132 1 3 4 53.56 5.21 1.7109 2 10 0 53.65 2.60 1.7083 -2 1 4 54.08 19.91 1.6957 1 11 1 54.12 35.13 1.6946 -2 7 3 54.28 2.59 1.6899 -2 2 4 54.39 2.12 1.6869 1 10 2 54.39 1.89 1.6867 -2 10 1 54.47 13.11 1.6845 1 8 3 54.75 14.62 1.6766 3 7 1 54.96 1.93 1.6707 1 4 4 55.06 1.99 1.6678 3 5 2 55.23 3.62 1.6632 2 6 3 55.23 3.50 1.6631 0 12 0 55.29 11.52 1.6615 4 0 0 55.33 1.82 1.6604 -2 3 4 55.50 23.32 1.6558 4 1 0 55.69 3.42 1.6504 -3 4 3 55.97 6.19 1.6429 -3 8 1 56.12 1.93 1.6390 4 2 0 56.25 4.55 1.6354 -3 7 2 56.58 3.85 1.6267 -1 6 4 56.67 16.40 1.6242 0 12 1 56.69 3.17 1.6238 2 9 2 56.77 17.04 1.6215 -2 4 4 56.82 1.49 1.6203 1 5 4 57.09 1.83 1.6133 1 12 0 57.32 1.73 1.6074 -4 3 1 57.54 7.66 1.6019 -3 5 3 57.83 10.22 1.5943 3 8 1 57.89 1.11 1.5929 2 7 3 57.97 14.15 1.5909 1 9 3 58.19 1.79 1.5853 -1 12 1 58.22 6.32 1.5846 3 1 3 58.47 1.42 1.5785 2 0 4 58.59 3.42 1.5754 -2 5 4 58.73 3.21 1.5721 -4 4 1 58.77 4.56 1.5712 4 2 1 58.80 6.69 1.5703 1 12 1 58.83 9.26 1.5698 3 2 3 59.20 2.13 1.5607 -1 7 4 59.27 3.60 1.5591 2 2 4 59.28 1.23 1.5588 -3 8 2 59.30 4.86 1.5585 -4 2 2 59.74 4.94 1.5480 -3 6 3 59.82 3.90 1.5461 3 3 3 59.93 1.22 1.5435 3 7 2 59.94 13.48 1.5433 -1 10 3 60.26 3.63 1.5359 2 3 4 60.28 5.29 1.5352 -4 3 2 60.34 2.99 1.5339 4 5 0 60.50 3.24 1.5304 2 10 2 60.51 7.10 1.5300 -4 5 1 60.87 5.27 1.5218 2 8 3 61.55 1.93 1.5066 -3 1 4 61.58 3.52 1.5061 0 8 4 61.61 1.47 1.5053 -1 0 5 61.63 3.20 1.5050 2 4 4 62.02 5.77 1.4964 -1 12 2 62.14 1.37 1.4937 -1 8 4 62.21 3.16 1.4922 -2 11 2 62.28 9.76 1.4908 -3 7 3 62.44 1.41 1.4872 2 12 0 62.48 1.65 1.4864 4 6 0 62.65 2.91 1.4828 3 10 0 62.88 3.15 1.4780 4 5 1 63.10 1.22 1.4734 -1 13 1 63.12 5.44 1.4730 -3 10 1 63.20 1.00 1.4713 -2 12 1 63.29 2.28 1.4694 -2 7 4 63.35 1.68 1.4682 -1 3 5 63.39 2.77 1.4673 -4 5 2 63.46 2.64 1.4659 4 1 2 63.68 2.54 1.4613 1 13 1 64.29 1.12 1.4490 -2 10 3 64.30 3.44 1.4487 -4 1 3 64.36 2.47 1.4475 2 12 1 64.43 5.26 1.4461 -3 4 4 64.54 3.48 1.4438 2 11 2 64.68 12.32 1.4412 -1 4 5 64.72 1.16 1.4403 1 1 5 64.85 2.85 1.4377 3 10 1 64.97 2.59 1.4353 4 6 1 64.98 2.92 1.4352 4 3 2 65.03 2.24 1.4342 3 6 3 65.14 13.27 1.4320 -3 8 3 65.29 7.68 1.4292 1 2 5 65.47 3.70 1.4256 -4 6 2 65.65 1.68 1.4222 0 13 2 66.07 2.33 1.4141 3 9 2 66.08 4.00 1.4140 -2 2 5 66.11 1.93 1.4134 0 5 5 66.13 5.38 1.4131 -3 5 4 66.22 20.04 1.4112 1 3 5 66.29 13.02 1.4099 4 4 2 66.58 6.60 1.4046 -2 12 2 66.76 3.10 1.4012 -1 13 2 67.01 4.08 1.3966 -2 3 5 67.16 2.35 1.3938 1 14 0 67.40 8.71 1.3893 4 7 1 67.46 1.42 1.3884 3 7 3 67.53 5.68 1.3871 1 4 5 67.71 1.01 1.3839 2 10 3 67.76 4.23 1.3829 4 8 0 67.90 3.21 1.3805 -2 13 1 67.96 6.41 1.3793 4 5 2 68.17 2.65 1.3756 -1 14 1 68.21 1.33 1.3749 -2 11 3 68.30 1.19 1.3733 -2 4 5 68.37 7.22 1.3720 0 10 4 68.73 1.12 1.3658 1 14 1 68.76 1.94 1.3652 3 11 1 68.83 4.02 1.3641 2 12 2 69.27 3.89 1.3564 -2 9 4 69.58 2.30 1.3511 3 10 2 70.08 1.61 1.3427 -3 11 2 70.16 1.75 1.3414 4 8 1 70.61 1.12 1.3339 2 8 4 70.64 1.15 1.3335 -4 8 2 70.78 1.92 1.3312 -4 6 3 70.87 1.37 1.3297 4 9 0 71.16 6.93 1.3250 -2 13 2 71.28 12.90 1.3230 -3 12 1 71.60 5.15 1.3179 4 2 3 71.76 1.28 1.3153 -3 10 3 71.99 2.40 1.3117 -4 0 4 72.08 1.16 1.3103 0 15 1 72.10 5.03 1.3101 2 14 0 72.19 2.01 1.3086 0 11 4 72.33 2.62 1.3065 4 7 2 72.38 1.04 1.3056 -3 1 5 72.45 2.40 1.3046 1 15 0 72.56 2.29 1.3028 2 3 5 72.71 1.28 1.3005 -2 10 4 72.71 2.21 1.3005 -4 2 4 72.80 7.68 1.2991 3 5 4 72.84 1.79 1.2985 -1 13 3 72.92 14.23 1.2973 -3 2 5 72.93 3.00 1.2972 3 12 1 73.24 1.19 1.2924 -3 8 4 73.35 1.16 1.2907 -5 1 2 73.37 1.29 1.2904 3 11 2 73.89 2.59 1.2827 2 14 1 74.78 1.08 1.2696 -5 3 2 75.00 1.80 1.2664 4 8 2 75.78 1.48 1.2553 -4 8 3 76.17 4.78 1.2499 -1 2 6 76.48 1.71 1.2455 -1 9 5 76.58 2.94 1.2441 4 10 1 77.04 1.03 1.2378 -1 3 6 77.19 1.84 1.2358 -5 6 1 77.34 1.14 1.2338 2 6 5 77.57 1.11 1.2307 0 16 1 77.62 1.12 1.2301 -1 14 3 77.99 2.57 1.2252 -5 0 3 79.55 1.63 1.2050 4 7 3 79.67 2.44 1.2034 3 8 4 79.80 1.55 1.2018 -1 10 5 79.85 2.47 1.2013 5 6 1 80.17 1.44 1.1972 -2 3 6 80.25 2.98 1.1962 4 11 1 80.30 1.18 1.1956 3 11 3 80.43 2.04 1.1940 3 1 5 80.95 2.74 1.1877 3 2 5 81.78 1.96 1.1776 3 13 2 81.81 1.14 1.1773 3 3 5 81.97 1.78 1.1754 4 12 0 82.12 3.44 1.1736 -4 12 1 82.13 1.19 1.1735 4 3 4 82.65 1.18 1.1675 -1 15 3 83.19 1.63 1.1612 0 11 5 83.34 1.88 1.1595 4 4 4 83.65 2.79 1.1560 1 17 0 84.00 1.10 1.1521 0 7 6 84.65 2.38 1.1449 2 12 4 84.98 1.59 1.1413 -5 9 1 85.88 2.01 1.1316 5 0 3 86.34 1.01 1.1268 -3 9 5 86.36 1.65 1.1266 -3 3 6 86.43 2.11 1.1259 3 14 2 86.66 1.50 1.1235 -5 3 4 86.89 1.64 1.1211 0 17 2 87.12 1.64 1.1187 1 7 6 87.21 3.54 1.1178 0 16 3 87.88 7.97 1.1110 1 14 4 88.11 1.93 1.1087 0 18 0 88.13 1.51 1.1084 -4 6 5 88.21 3.12 1.1077 6 0 0 88.38 1.76 1.1060 6 1 0 88.46 1.74 1.1052 2 16 2 88.52 1.80 1.1046 -6 2 1 89.02 1.11 1.0997 -5 8 3 89.38 1.31 1.0962 -2 14 4 89.40 3.30 1.0960 -5 5 4 89.49 1.98 1.0952 0 9 6 89.53 1.16 1.0947 1 16 3 89.59 1.38 1.0942 -3 10 5 89.68 6.61 1.0933 1 8 6 89.85 4.50 1.0916 -6 0 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.