Bultfonteinite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R050088 McIver E J Acta Crystallographica 16 (1963) 551-558 The structure of bultfonteinite, Ca4Si2O10F2H6 Locality: Bultfontein mine, Kimberley, South Africa CELL PARAMETERS: 10.9200 8.1400 5.6400 94.200 91.200 90.040 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.13310 0.79380 0.78340 1.000 0.660 Ca 0.36950 0.79420 0.28730 1.000 0.700 Ca 0.12040 0.47590 0.24950 1.000 0.760 Ca 0.38290 0.47910 0.74480 1.000 0.800 Si 0.42660 0.24040 0.21460 1.000 0.500 Si 0.07010 0.23970 0.73250 1.000 0.500 F 0.25120 0.61860 0.02500 1.000 0.430 F 0.24780 0.62530 0.50610 1.000 0.270 OH 0.04220 0.03820 0.70030 1.000 0.400 OH 0.45800 0.03690 0.19630 1.000 0.500 O 0.27970 0.26780 0.18410 1.000 0.530 O 0.21920 0.27080 0.75930 1.000 0.570 O 0.01620 0.32800 0.49550 1.000 0.370 O 0.00180 0.31520 0.95970 1.000 0.400 Wa 0.19350 0.95640 0.16420 1.000 0.700 Wa 0.30940 0.95790 0.64880 1.000 0.900 O 0.49350 0.68300 0.98700 1.000 0.530 O 0.47950 0.31900 0.45750 1.000 0.570 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 7 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 5.700474456 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.90 43.79 8.1181 0 1 0 13.58 9.71 6.5215 -1 1 0 13.61 8.62 6.5075 1 1 0 16.24 8.16 5.4588 2 0 0 20.12 2.85 4.4134 -1 -1 1 21.34 2.79 4.1646 -1 1 1 21.90 13.90 4.0591 0 2 0 22.46 11.18 3.9588 -2 0 1 22.94 7.90 3.8764 2 0 1 23.36 4.30 3.8074 -1 2 0 23.40 4.18 3.8018 1 2 0 24.52 12.59 3.6304 -2 -1 1 24.93 17.22 3.5711 2 -1 1 25.52 47.40 3.4902 -2 1 1 25.98 47.56 3.4293 2 1 1 26.82 3.73 3.3236 -3 1 0 26.87 3.03 3.3180 3 1 0 27.35 4.37 3.2608 -2 2 0 27.41 3.53 3.2538 2 2 0 28.94 4.62 3.0850 -3 0 1 29.52 3.70 3.0263 3 0 1 30.60 13.20 2.9212 -3 -1 1 30.75 98.32 2.9076 -2 -2 1 31.06 100.00 2.8793 2 -2 1 31.11 23.85 2.8748 3 -1 1 31.83 54.60 2.8118 0 0 2 31.98 4.17 2.7981 3 1 1 32.37 58.93 2.7659 -2 2 1 32.72 2.50 2.7369 -1 0 2 32.77 49.32 2.7331 2 2 1 32.81 1.17 2.7294 4 0 0 33.02 4.99 2.7126 -3 2 0 33.06 3.46 2.7092 1 0 2 33.10 4.68 2.7066 3 2 0 33.81 2.02 2.6509 -1 -1 2 34.12 2.56 2.6279 -1 3 0 34.14 6.59 2.6266 1 -1 2 34.15 2.95 2.6252 1 3 0 34.51 7.01 2.5987 0 1 2 35.88 2.44 2.5027 -3 -2 1 36.28 4.25 2.4760 -4 0 1 36.91 7.21 2.4354 4 0 1 37.66 7.57 2.3886 -4 -1 1 38.22 5.52 2.3547 4 -1 1 38.32 4.31 2.3486 -4 1 1 38.34 1.37 2.3475 -1 -2 2 38.62 2.22 2.3313 1 -2 2 38.77 1.19 2.3227 -1 3 1 38.97 4.93 2.3113 4 1 1 39.76 1.09 2.2673 -4 2 0 39.84 1.24 2.2626 4 2 0 41.06 13.95 2.1983 -1 2 2 41.36 13.09 2.1828 1 2 2 41.54 5.99 2.1738 -3 3 0 41.64 5.34 2.1692 3 3 0 41.86 1.13 2.1581 3 -1 2 42.87 9.01 2.1098 -5 1 0 42.92 9.87 2.1074 5 1 0 43.46 3.19 2.0823 -2 2 2 44.04 4.02 2.0562 2 2 2 44.65 18.66 2.0295 0 4 0 44.75 7.25 2.0253 0 -3 2 45.44 4.97 1.9962 -1 -3 2 45.67 3.27 1.9866 1 -3 2 45.84 29.11 1.9794 -4 0 2 45.90 1.18 1.9771 3 3 1 45.92 2.81 1.9762 -5 1 1 45.96 1.23 1.9745 5 -1 1 46.62 3.93 1.9484 5 1 1 46.69 14.27 1.9456 -4 -1 2 46.88 23.25 1.9382 4 0 2 47.18 6.94 1.9264 -1 -4 1 47.22 4.23 1.9247 -5 2 0 47.25 27.29 1.9238 -4 3 0 47.27 5.48 1.9230 1 -4 1 47.32 4.58 1.9212 5 2 0 47.36 27.86 1.9195 4 3 0 47.67 12.82 1.9078 4 -1 2 47.68 2.85 1.9073 -2 -3 2 47.84 2.51 1.9013 -4 1 2 48.13 2.84 1.8905 2 -3 2 48.36 27.40 1.8821 0 3 2 48.88 2.19 1.8634 4 1 2 49.12 1.74 1.8549 -4 -3 1 49.48 5.23 1.8420 -1 4 1 49.50 1.44 1.8414 4 -3 1 49.64 5.26 1.8364 1 4 1 51.19 1.18 1.7845 -2 0 3 51.44 1.04 1.7764 -6 1 0 51.70 1.29 1.7681 1 1 3 53.05 3.03 1.7262 -3 -4 1 53.29 5.77 1.7191 -5 -1 2 53.30 1.26 1.7187 3 -4 1 53.32 12.01 1.7182 -2 1 3 53.58 2.91 1.7105 -6 -1 1 53.69 1.42 1.7073 5 0 2 53.73 29.62 1.7060 0 -4 2 53.89 5.28 1.7012 -5 3 0 54.02 4.91 1.6974 5 3 0 54.03 12.63 1.6972 2 1 3 54.07 3.18 1.6961 -6 1 1 54.22 2.56 1.6917 6 -1 1 54.33 3.71 1.6886 -5 1 2 54.40 7.08 1.6865 5 -1 2 54.60 2.22 1.6809 -3 0 3 54.74 15.89 1.6768 -2 -2 3 54.81 4.09 1.6749 6 1 1 55.07 4.06 1.6676 -3 -1 3 55.11 4.97 1.6665 -3 4 1 55.39 10.20 1.6586 2 -2 3 55.51 3.89 1.6554 5 1 2 55.55 2.62 1.6543 3 4 1 55.62 2.25 1.6524 3 0 3 56.07 2.21 1.6403 3 -1 3 56.44 4.65 1.6304 -4 4 0 56.57 4.60 1.6269 4 4 0 57.11 1.85 1.6129 -6 -2 1 57.36 1.04 1.6065 -1 5 0 57.67 1.42 1.5983 6 -2 1 57.86 3.54 1.5936 -2 2 3 57.96 7.40 1.5912 0 4 2 58.05 2.47 1.5890 -6 2 1 58.18 1.61 1.5856 4 -4 1 58.55 1.30 1.5764 -5 2 2 58.56 2.93 1.5764 2 2 3 58.80 2.21 1.5704 6 2 1 59.19 1.67 1.5609 -4 3 2 60.11 1.23 1.5394 -2 -3 3 60.16 2.14 1.5382 4 3 2 60.55 2.96 1.5293 -2 -5 1 60.68 2.45 1.5262 2 -5 1 62.08 1.18 1.4950 -5 -3 2 62.30 5.42 1.4903 -7 -1 1 62.60 1.12 1.4840 -3 5 0 62.71 1.01 1.4815 3 5 0 62.74 6.58 1.4810 -7 1 1 62.76 1.08 1.4805 -1 3 3 62.95 5.50 1.4765 -2 5 1 62.98 3.05 1.4758 7 -1 1 63.02 1.60 1.4750 5 -3 2 63.24 5.55 1.4705 2 5 1 63.53 3.16 1.4645 7 1 1 64.87 1.13 1.4374 6 -2 2 66.51 8.41 1.4059 0 0 4 66.68 9.49 1.4027 0 -1 4 67.20 1.59 1.3930 7 2 1 68.79 1.96 1.3647 8 0 0 69.44 1.45 1.3535 -3 -5 2 69.87 2.56 1.3463 -8 1 0 69.92 2.94 1.3453 8 1 0 69.93 1.14 1.3452 3 -5 2 70.06 3.67 1.3431 -1 6 0 70.10 3.45 1.3424 1 6 0 70.89 1.72 1.3293 -7 -3 1 71.06 1.90 1.3266 -2 5 2 71.43 1.24 1.3206 7 -3 1 71.53 1.75 1.3191 2 5 2 71.66 1.40 1.3170 -7 -2 2 72.19 1.29 1.3086 -6 4 1 72.72 2.01 1.3003 -2 -6 1 72.83 1.76 1.2987 2 -6 1 72.93 1.49 1.2971 7 -2 2 72.95 1.30 1.2968 6 4 1 73.94 1.87 1.2819 -3 5 2 74.63 1.59 1.2717 3 5 2 75.78 1.70 1.2553 -3 4 3 76.14 1.79 1.2502 6 -2 3 76.73 1.50 1.2421 3 4 3 77.95 1.11 1.2257 -2 -6 2 78.25 1.06 1.2218 2 -6 2 78.91 1.14 1.2131 6 2 3 79.02 1.95 1.2118 0 3 4 79.35 1.06 1.2075 -3 -5 3 79.44 1.34 1.2063 -7 -1 3 79.94 1.95 1.2001 -6 -5 1 80.10 1.56 1.1981 3 -5 3 80.15 1.73 1.1975 0 -4 4 80.30 2.36 1.1956 6 -5 1 80.73 1.52 1.1904 -7 1 3 80.77 1.24 1.1898 6 4 2 81.38 1.68 1.1824 7 -1 3 82.07 1.20 1.1743 -8 2 2 82.25 1.00 1.1721 -4 -3 4 82.76 1.72 1.1662 7 1 3 83.15 2.71 1.1617 -2 5 3 83.32 1.68 1.1597 0 7 0 83.79 2.84 1.1545 2 5 3 85.20 2.76 1.1389 -8 -3 2 86.36 1.02 1.1266 -5 2 4 86.51 1.24 1.1251 -7 -3 3 86.54 2.03 1.1247 8 -3 2 87.24 1.37 1.1175 -5 -3 4 87.38 1.34 1.1160 -9 -1 2 87.40 1.93 1.1159 -2 -6 3 87.44 2.97 1.1155 -4 3 4 87.67 1.72 1.1131 -8 3 2 87.80 2.06 1.1118 7 -5 1 87.88 2.09 1.1110 2 -6 3 88.19 1.19 1.1079 -9 3 0 88.29 1.10 1.1068 5 2 4 88.65 2.58 1.1034 -4 -4 4 89.01 2.62 1.0997 4 3 4 89.33 1.65 1.0967 8 3 2 89.82 1.30 1.0920 -5 -6 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.