Parafransoletite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130056 Kampf A R American Mineralogist 77 (1992) 848-856 Beryllophosphate chains in the structures of fransoletite, parafransoletite, and ehrleite and some general comments on beryllophosphate linkages _database_code_amcsd 0001532 CELL PARAMETERS: 7.3406 7.7190 7.0770 94.912 96.768 101.860 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.71030 0.39150 0.97720 1.000 1.000 Ca 0.00000 0.00000 0.00000 1.000 1.220 Be 0.73340 0.41970 0.48620 1.000 0.700 P 0.04300 0.30200 0.68430 1.000 0.750 P 0.35630 0.30200 0.26750 1.000 0.760 O 0.98810 0.28910 0.88410 1.000 1.200 Oh 0.13350 0.13840 0.63530 1.000 1.300 O 0.19500 0.47330 0.69250 1.000 1.000 O 0.87790 0.28720 0.52860 1.000 0.800 O 0.41370 0.33070 0.07160 1.000 1.200 O 0.25920 0.45760 0.31700 1.000 0.900 O 0.21590 0.12340 0.26590 1.000 1.200 O 0.52520 0.30280 0.42020 1.000 1.100 O 0.55210 0.12700 0.75200 1.000 1.400 O 0.76030 0.12560 0.14730 1.000 1.200 H 0.13300 0.12900 0.51800 1.000 3.200 H 0.49600 0.14300 0.63200 1.000 3.200 H 0.65600 0.09800 0.71300 1.000 3.200 H 0.81700 0.18300 0.25300 1.000 3.200 H 0.63500 0.06700 0.15400 1.000 3.200 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 5.279382628 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.79 59.27 7.5058 0 1 0 12.44 14.39 7.1142 1 0 0 12.68 7.94 6.9826 0 0 1 15.18 17.87 5.8375 -1 1 0 16.33 1.47 5.4275 0 -1 1 16.51 6.27 5.3702 -1 0 1 18.97 4.13 4.6793 1 1 0 19.01 11.83 4.6696 1 0 1 19.57 28.92 4.5372 -1 1 1 20.08 22.53 4.4222 1 -1 1 21.07 3.11 4.2155 -1 -1 1 23.71 11.54 3.7529 0 2 0 24.28 3.14 3.6653 -1 2 0 24.56 100.00 3.6253 1 1 1 25.26 13.18 3.5255 -2 1 0 25.51 1.00 3.4913 0 0 2 25.65 6.03 3.4735 0 -2 1 26.49 38.09 3.3642 -2 0 1 26.84 2.25 3.3221 -1 0 2 27.03 48.63 3.2985 1 -2 1 27.36 45.40 3.2600 -2 1 1 27.93 8.23 3.1947 -1 2 1 28.24 6.43 3.1601 0 2 1 29.33 10.10 3.0452 2 -1 1 29.34 56.17 3.0443 -1 -1 2 29.41 4.46 3.0371 0 1 2 29.47 17.00 3.0313 -1 1 2 29.73 15.46 3.0052 2 0 1 30.05 8.74 2.9734 2 1 0 30.09 11.14 2.9699 -1 -2 1 30.17 1.43 2.9625 1 -1 2 30.63 2.25 2.9187 -2 2 0 32.95 9.22 2.7183 -2 2 1 33.01 10.34 2.7138 0 -2 2 33.37 2.10 2.6851 -2 0 2 33.59 3.92 2.6683 2 -2 1 33.75 2.56 2.6555 1 2 1 34.45 26.19 2.6036 1 1 2 34.59 4.44 2.5928 -2 1 2 34.64 11.88 2.5896 2 1 1 34.79 15.36 2.5785 1 -2 2 35.89 8.17 2.5019 0 3 0 36.00 6.82 2.4947 -1 -2 2 36.22 13.58 2.4804 -1 2 2 36.40 3.71 2.4682 -2 -1 2 36.76 4.25 2.4447 0 -3 1 37.94 3.26 2.3714 3 0 0 38.09 4.14 2.3627 -3 1 1 38.35 10.50 2.3469 -3 0 1 38.48 15.05 2.3397 2 2 0 38.50 6.20 2.3384 -1 3 1 38.55 4.43 2.3352 -2 -2 1 38.69 16.60 2.3275 0 0 3 39.21 6.23 2.2978 0 -1 3 39.25 34.19 2.2953 -2 3 0 39.61 1.94 2.2751 0 3 1 40.32 4.76 2.2369 -3 2 0 40.39 7.42 2.2331 -1 -1 3 40.75 2.09 2.2141 1 3 0 40.81 2.08 2.2111 2 -2 2 40.96 26.73 2.2034 -1 -3 1 41.39 4.28 2.1817 -1 1 3 41.60 2.40 2.1708 -3 2 1 41.90 9.48 2.1561 3 0 1 41.98 7.28 2.1521 0 -3 2 42.15 2.07 2.1439 1 2 2 42.17 4.62 2.1429 1 -1 3 42.34 1.05 2.1345 -3 -1 1 42.40 5.72 2.1317 3 1 0 42.51 2.55 2.1266 1 0 3 42.63 2.53 2.1206 1 -3 2 42.70 2.94 2.1176 2 2 1 42.91 1.09 2.1077 -2 -2 2 43.01 1.34 2.1029 2 1 2 43.03 6.19 2.1021 -3 0 2 43.22 2.65 2.0934 -3 1 2 43.37 2.55 2.0865 0 -2 3 44.81 2.50 2.0227 -2 1 3 45.25 2.09 2.0041 -1 -3 2 45.46 3.75 1.9952 -2 -1 3 46.29 3.14 1.9613 1 1 3 46.45 2.30 1.9549 3 1 1 46.68 11.01 1.9458 -3 3 0 46.82 3.00 1.9404 -3 2 2 47.01 2.97 1.9329 0 3 2 47.05 5.50 1.9312 -1 2 3 47.33 4.82 1.9205 -1 4 0 47.72 1.16 1.9057 -2 3 2 48.22 1.86 1.8872 -3 3 1 48.67 18.92 1.8710 2 -1 3 48.92 4.26 1.8619 3 -3 1 49.32 1.67 1.8477 -3 -2 1 49.44 1.26 1.8434 -2 2 3 49.79 5.32 1.8313 3 -2 2 50.24 10.82 1.8158 -1 4 1 50.34 5.03 1.8127 2 2 2 50.65 1.26 1.8024 -2 -2 3 51.02 1.96 1.7901 -3 0 3 51.21 1.30 1.7838 -4 0 1 51.37 2.75 1.7786 4 0 0 51.56 3.63 1.7725 -3 1 3 51.86 1.04 1.7629 0 4 1 51.87 3.39 1.7627 -4 2 0 52.08 3.80 1.7560 -2 4 1 52.41 3.30 1.7457 0 0 4 52.49 1.92 1.7434 -3 -2 2 52.56 1.14 1.7412 1 -4 2 52.92 1.82 1.7301 -1 -4 1 53.30 2.24 1.7188 -3 3 2 53.54 3.64 1.7115 -3 -1 3 54.78 4.32 1.6758 4 -2 1 55.02 1.54 1.6690 4 0 1 55.10 4.86 1.6667 -3 2 3 55.31 5.70 1.6610 -2 0 4 55.43 1.26 1.6578 -3 4 0 55.95 1.85 1.6434 1 0 4 56.58 1.46 1.6266 -4 3 0 56.69 4.50 1.6238 -2 -1 4 56.73 2.34 1.6227 1 4 1 56.84 4.40 1.6198 -2 1 4 57.60 3.10 1.6003 1 -2 4 57.71 1.84 1.5974 -2 4 2 58.36 1.34 1.5812 -2 -3 3 58.85 2.13 1.5691 -3 -2 3 58.99 1.57 1.5658 4 -3 1 59.24 2.98 1.5598 3 3 0 59.38 1.24 1.5565 3 0 3 59.43 1.66 1.5552 1 1 4 59.45 5.47 1.5547 4 1 1 59.53 1.28 1.5528 -1 2 4 59.90 2.89 1.5442 4 -1 2 60.60 4.85 1.5279 2 4 0 60.78 3.87 1.5238 3 2 2 60.84 3.16 1.5226 4 -2 2 60.86 1.38 1.5222 -2 -2 4 61.01 1.40 1.5186 -4 0 3 61.02 5.19 1.5186 -3 -3 2 61.15 1.15 1.5157 -2 2 4 61.60 1.17 1.5057 -4 3 2 61.60 1.24 1.5056 -2 5 0 61.72 2.01 1.5030 0 -5 1 61.80 2.61 1.5012 0 5 0 61.89 1.04 1.4991 3 -4 2 62.04 4.87 1.4959 -3 4 2 62.55 1.13 1.4850 -2 -4 2 62.90 1.71 1.4776 -1 -3 4 64.36 2.26 1.4475 2 4 1 64.77 2.08 1.4394 0 -5 2 65.01 1.80 1.4347 0 5 1 65.71 2.65 1.4211 4 -4 1 65.72 1.17 1.4208 -3 2 4 66.21 1.31 1.4115 4 1 2 66.31 1.33 1.4096 2 1 4 66.36 3.43 1.4087 4 2 1 66.40 1.01 1.4078 -1 0 5 66.55 2.99 1.4052 -3 -3 3 66.73 1.50 1.4018 -1 -1 5 66.73 1.41 1.4018 0 -1 5 66.88 2.50 1.3990 2 -3 4 67.87 2.17 1.3810 -3 -2 4 68.11 1.42 1.3767 -2 -4 3 69.07 1.43 1.3599 -5 -1 1 69.73 1.48 1.3485 -3 4 3 69.92 1.78 1.3453 3 3 2 69.92 1.04 1.3453 5 1 0 69.93 1.39 1.3452 1 -4 4 70.50 2.71 1.3358 1 0 5 70.96 2.43 1.3283 5 -3 1 71.11 4.24 1.3258 0 5 2 71.30 2.67 1.3227 3 -5 2 71.33 4.17 1.3222 1 -2 5 71.41 1.66 1.3210 3 0 4 72.28 1.04 1.3072 -4 -3 2 72.98 1.66 1.2964 -4 2 4 73.35 1.54 1.2908 5 -1 2 73.90 1.02 1.2825 1 1 5 74.56 1.25 1.2727 -2 2 5 75.17 3.71 1.2640 2 -6 1 77.32 2.35 1.2341 -4 -2 4 78.14 1.77 1.2232 -4 3 4 78.22 2.93 1.2222 4 -4 3 78.62 1.45 1.2169 -5 4 2 78.95 1.92 1.2126 -6 1 0 79.25 1.22 1.2088 -6 2 0 79.69 1.02 1.2032 -2 -5 3 80.58 1.35 1.1921 5 2 1 80.87 1.14 1.1887 1 6 0 81.99 1.21 1.1752 -6 3 1 82.02 1.19 1.1748 -1 0 6 82.68 1.62 1.1671 -5 2 4 84.46 1.23 1.1471 -1 1 6 84.49 1.80 1.1467 5 -5 1 84.94 1.19 1.1417 -5 4 3 85.57 1.31 1.1349 -5 -3 2 85.61 1.61 1.1345 -6 1 3 86.81 1.24 1.1219 2 2 5 87.04 1.78 1.1195 -1 -6 3 87.14 1.15 1.1185 -6 4 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.