Fluorvesuvianite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070226 Britvin S N, Antonov A A, Krivovichev S V, Armbruster T, Burns P C, Chukanov N V The Canadian Mineralogist 41 (2003) 1371-1380 Fluorvesuvianite, Ca19(Al,Mg,Fe)13[SiO4]10[Si2O7]4O(F,OH)9, a new mineral species from Pitkaranta, Karelia, Russia: Description and crystal structure Locality: Pitkaranta, Karelia, Russia CELL PARAMETERS: 15.5480 15.5480 11.7760 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: P4/nnc ATOM X Y Z OCCUPANCY ISO(B) Si 0.75000 0.25000 0.00000 0.803 0.245 Si 0.81894 0.04068 0.87126 1.000 0.766 Si 0.91766 0.84952 0.36457 1.000 0.805 Ca 0.75000 0.25000 0.25000 1.000 0.892 Ca 0.81096 0.04346 0.37980 1.000 0.876 Ca 0.89923 0.82022 0.88711 1.000 1.232 Ca 0.75000 0.75000 0.14280 0.500 1.105 Fe 0.75000 0.75000 0.05000 0.500 2.013 Al 0.00000 0.00000 0.00000 1.000 0.813 Fe 0.88813 0.12071 0.12691 0.046 0.632 Al 0.88813 0.12071 0.12691 0.780 0.632 Mg 0.88813 0.12071 0.12691 0.170 0.632 O 0.78110 0.17140 0.08690 1.000 0.876 O 0.88350 0.15940 0.27850 1.000 0.758 O 0.95040 0.27820 0.42330 1.000 0.821 O 0.10670 -0.06270 0.02960 1.000 0.837 O 0.83050 0.01480 0.17820 1.000 0.955 O 0.88230 0.72880 0.05900 1.000 1.169 O 0.05640 0.17500 0.32210 1.000 0.963 O 0.09060 0.06100 0.56610 1.000 0.821 O 0.85540 0.85540 0.25000 1.000 0.861 O 0.75000 0.75000 0.86420 1.000 1.153 F -0.00470 0.06200 0.13740 0.720 1.311 O -0.00470 0.06200 0.13740 0.280 1.311 H 0.75000 0.75000 0.75000 1.000 6.317 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 14 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 8.524270474 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.04 3.18 10.9941 1 1 0 9.42 2.67 9.3874 1 0 1 14.80 1.03 5.9874 2 1 1 15.05 9.46 5.8880 0 0 2 16.12 2.24 5.4970 2 2 0 17.08 3.28 5.1905 1 1 2 18.91 6.55 4.6937 2 0 2 19.76 1.34 4.4934 2 1 2 21.95 2.39 4.0493 3 2 1 22.12 10.53 4.0181 2 2 2 22.88 2.66 3.8870 4 0 0 23.57 2.23 3.7740 3 1 2 25.61 2.18 3.4790 3 2 2 25.62 11.41 3.4766 4 2 0 27.50 8.19 3.2439 4 0 2 29.11 5.07 3.0676 3 1 3 29.29 9.16 3.0492 5 1 0 29.71 8.84 3.0065 4 3 1 29.85 6.14 2.9937 4 2 2 30.36 54.46 2.9440 0 0 4 30.80 5.76 2.9028 3 2 3 31.46 3.59 2.8438 1 1 4 32.56 100.00 2.7497 4 3 2 32.58 27.44 2.7485 4 4 0 33.61 2.73 2.6665 5 3 0 34.46 2.16 2.6026 4 2 3 34.56 31.39 2.5952 2 2 4 34.60 56.88 2.5923 5 2 2 35.54 4.54 2.5258 3 1 4 35.95 1.88 2.4979 6 1 1 36.55 45.46 2.4584 6 2 0 36.88 9.73 2.4375 5 0 3 36.97 2.02 2.4314 3 2 4 37.34 1.31 2.4080 5 1 3 37.83 2.29 2.3782 5 4 1 37.94 5.52 2.3718 6 0 2 38.35 6.60 2.3468 4 0 4 38.39 2.98 2.3447 6 1 2 38.67 3.10 2.3286 1 0 5 38.72 4.00 2.3258 5 2 3 38.81 7.17 2.3206 4 1 4 39.25 5.33 2.2951 3 3 4 39.63 4.10 2.2741 6 3 1 40.44 3.40 2.2307 2 1 5 40.92 4.20 2.2057 5 3 3 41.05 8.68 2.1988 7 1 0 41.37 4.24 2.1827 7 0 1 41.79 5.63 2.1615 7 1 1 42.14 1.98 2.1442 3 0 5 42.19 2.18 2.1420 6 1 3 42.27 2.30 2.1379 4 3 4 42.56 13.32 2.1241 3 1 5 42.63 10.46 2.1209 6 4 1 43.43 7.24 2.0835 6 2 3 43.84 3.07 2.0650 5 4 3 43.92 1.55 2.0613 5 2 4 43.96 4.25 2.0599 7 1 2 44.37 8.71 2.0416 7 3 0 44.76 4.95 2.0246 6 4 2 45.07 5.39 2.0115 7 3 1 45.45 9.80 1.9958 6 3 3 46.25 6.40 1.9629 6 5 1 47.08 1.70 1.9301 6 1 4 47.11 2.66 1.9289 7 3 2 47.39 4.75 1.9184 7 1 3 47.79 1.91 1.9031 7 4 1 47.80 4.96 1.9030 2 0 6 48.18 2.04 1.8889 2 1 6 48.23 2.89 1.8870 6 2 4 48.27 5.60 1.8855 8 2 0 48.49 2.53 1.8775 5 0 5 48.49 1.82 1.8775 4 3 5 48.86 3.04 1.8639 5 1 5 50.85 1.67 1.7957 8 2 2 51.90 12.66 1.7617 7 1 4 51.90 1.09 1.7617 5 5 4 52.29 1.06 1.7496 6 6 2 53.36 3.35 1.7170 9 1 0 53.91 1.55 1.7007 6 2 5 54.71 10.74 1.6776 7 3 4 55.09 3.15 1.6672 8 4 2 55.35 23.00 1.6597 4 3 6 56.71 1.56 1.6233 9 3 1 56.71 20.45 1.6231 5 2 6 56.76 8.41 1.6219 8 0 4 56.79 27.40 1.6212 9 2 2 58.38 1.15 1.5806 5 3 6 58.79 6.71 1.5706 7 7 0 59.04 1.10 1.5646 6 0 6 59.37 8.12 1.5567 6 1 6 59.41 8.56 1.5556 6 6 4 59.67 1.10 1.5495 7 6 3 59.96 1.39 1.5427 7 3 5 60.07 3.25 1.5403 7 5 4 60.34 1.97 1.5339 10 1 1 60.35 1.57 1.5338 6 2 6 60.75 5.59 1.5246 10 2 0 61.39 3.53 1.5102 9 5 0 61.95 2.38 1.4978 6 3 6 62.00 6.62 1.4969 8 4 4 62.02 2.61 1.4963 10 1 2 62.63 1.21 1.4832 9 1 4 62.90 1.32 1.4775 10 3 1 63.16 4.59 1.4720 0 0 8 63.58 1.52 1.4633 7 6 4 64.17 1.24 1.4514 6 4 6 65.70 1.80 1.4212 10 2 3 66.41 1.03 1.4076 11 1 0 67.60 8.96 1.3857 7 7 4 68.21 1.48 1.3748 8 6 4 68.25 1.90 1.3743 8 8 0 68.45 1.79 1.3706 8 7 3 68.85 2.89 1.3636 11 3 0 69.45 1.07 1.3534 10 5 2 69.45 1.23 1.3534 11 2 2 70.02 10.49 1.3437 9 5 4 70.48 1.25 1.3361 7 1 7 70.65 1.02 1.3332 10 6 0 71.12 2.35 1.3256 5 1 8 72.90 4.64 1.2976 4 4 8 72.99 1.02 1.2962 10 4 4 73.02 6.24 1.2958 11 4 2 74.13 6.95 1.2791 9 2 6 74.75 2.85 1.2699 11 1 4 75.24 5.00 1.2629 6 2 8 75.30 1.06 1.2621 8 5 6 75.36 2.14 1.2612 12 1 2 78.19 2.94 1.2225 12 4 1 79.47 1.47 1.2060 4 3 9 80.15 1.23 1.1975 10 5 5 82.26 1.37 1.1721 12 5 2 85.22 1.54 1.1388 10 1 7 87.24 1.30 1.1175 9 1 8 87.92 1.38 1.1106 14 0 0 88.45 1.89 1.1053 13 1 4 88.45 1.92 1.1053 11 7 4 88.86 4.17 1.1013 4 3 10 88.98 4.11 1.1001 11 4 6 89.49 1.18 1.0951 9 3 8 89.98 3.27 1.0904 5 2 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.