Borcarite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060591 Burns P C, Hawthorne F C Mineralogical Magazine 59 (1995) 297-304 Hydrogen bonding in borcarite, an unusual borate-carbonate mineral Locality: Yakutskaya, Russia CELL PARAMETERS: 17.8500 8.3690 4.4410 90.000 102.040 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.15543 0.23368 0.15480 1.000 0.708 Mg 0.00000 0.00000 0.00000 1.000 0.415 B 0.00000 0.24000 0.50000 1.000 1.026 B 0.09480 0.00000 0.61710 1.000 0.631 C 0.30480 0.00000 0.25150 1.000 0.838 O 0.09940 0.00000 0.30710 1.000 0.673 O 0.05513 0.14270 0.72040 1.000 0.641 Oh 0.04149 0.33850 0.30950 1.000 0.767 O 0.21500 0.36540 0.64870 1.000 1.585 Oh 0.17430 0.00000 0.82360 1.000 0.804 O 0.34410 0.00000 0.03980 1.000 1.394 H 0.00500 0.35500 0.12700 1.000 2.369 H 0.21200 0.00000 0.69800 1.000 2.369 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 16 +/- 7 +/- 3 MAX. ABS. INTENSITY / VOLUME**2: 6.038613823 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.73 85.31 7.5466 1 1 0 18.57 8.25 4.7777 3 1 0 20.35 7.05 4.3643 4 0 0 20.45 6.83 4.3433 0 0 1 21.23 10.72 4.1845 0 2 0 22.68 7.19 3.9203 -1 1 1 24.55 3.17 3.6257 1 1 1 24.73 22.77 3.6005 2 0 1 25.24 7.27 3.5286 -3 1 1 25.74 16.26 3.4606 -4 0 1 27.68 19.14 3.2223 5 1 0 29.57 2.60 3.0205 4 2 0 29.94 22.19 2.9849 -2 2 1 30.08 18.77 2.9705 3 1 1 30.73 33.19 2.9096 6 0 0 31.96 10.30 2.8003 4 0 1 32.50 4.28 2.7547 1 3 0 32.81 72.86 2.7293 2 2 1 33.30 1.08 2.6907 -6 0 1 33.61 100.00 2.6668 -4 2 1 35.69 5.19 2.5155 3 3 0 37.65 11.60 2.3888 6 2 0 37.83 20.90 2.3781 5 1 1 38.10 4.19 2.3617 -1 3 1 38.69 1.57 2.3273 4 2 1 39.22 6.63 2.2968 -7 1 1 39.76 44.65 2.2673 -3 3 1 40.67 7.04 2.2186 -2 0 2 40.77 41.80 2.2132 6 0 1 41.38 2.84 2.1822 8 0 0 41.43 1.41 2.1794 5 3 0 41.59 13.00 2.1717 0 0 2 42.25 1.68 2.1388 -1 1 2 42.29 17.53 2.1369 -8 0 1 42.45 3.44 2.1295 -4 0 2 42.68 11.14 2.1184 -3 1 2 43.15 1.12 2.0964 3 3 1 43.24 9.77 2.0923 0 4 0 43.99 17.43 2.0583 -5 3 1 44.53 3.63 2.0346 2 4 0 45.07 4.33 2.0114 2 0 2 45.66 3.66 1.9868 -5 1 2 46.32 12.78 1.9602 -2 2 2 46.91 3.12 1.9368 7 1 1 47.15 2.79 1.9275 0 2 2 47.79 15.60 1.9031 -8 2 1 47.93 9.04 1.8979 -4 2 2 48.24 19.25 1.8867 4 4 0 48.28 14.62 1.8849 0 4 1 48.48 2.64 1.8779 -2 4 1 48.99 1.77 1.8593 7 3 0 49.15 6.56 1.8536 5 3 1 50.29 1.66 1.8144 -7 3 1 50.33 16.86 1.8128 2 2 2 50.45 14.52 1.8090 2 4 1 50.58 4.29 1.8047 8 0 1 50.71 6.37 1.8002 4 0 2 51.01 1.90 1.7905 -4 4 1 51.82 8.68 1.7643 -6 2 2 52.24 2.24 1.7511 -10 0 1 52.41 4.34 1.7457 10 0 0 52.92 6.54 1.7303 -8 0 2 53.98 19.02 1.6987 6 4 0 55.12 1.89 1.6662 1 5 0 55.38 1.09 1.6589 5 1 2 55.45 12.42 1.6572 8 2 1 55.57 7.95 1.6537 4 2 2 55.65 2.99 1.6517 -6 4 1 56.96 1.19 1.6167 9 1 1 57.01 5.36 1.6154 -10 2 1 57.17 14.23 1.6111 10 2 0 57.27 1.85 1.6086 3 5 0 57.65 4.82 1.5990 -8 2 2 57.81 4.57 1.5950 -9 1 2 57.90 5.57 1.5926 9 3 0 58.61 3.85 1.5751 3 3 2 58.98 1.34 1.5661 -1 5 1 59.26 2.47 1.5592 11 1 0 60.29 1.52 1.5352 -7 3 2 60.74 1.15 1.5248 -10 0 2 60.86 7.94 1.5222 -2 4 2 60.93 5.79 1.5204 6 4 1 61.21 1.18 1.5142 10 0 1 61.39 1.65 1.5102 8 4 0 62.20 1.23 1.4924 -4 4 2 62.84 1.74 1.4789 -2 0 3 63.01 1.06 1.4752 -12 0 1 63.32 2.03 1.4687 -4 0 3 63.92 1.89 1.4565 -3 1 3 65.51 2.17 1.4248 -6 4 2 65.78 2.43 1.4196 -6 0 3 67.40 1.29 1.3894 -11 3 1 67.51 2.00 1.3874 5 5 1 67.60 2.10 1.3859 -4 2 3 68.07 1.38 1.3774 2 6 0 68.59 5.12 1.3682 0 2 3 68.79 2.98 1.3646 4 4 2 69.98 5.55 1.3444 -6 2 3 70.07 1.94 1.3428 -10 4 1 70.64 4.00 1.3334 -8 4 2 70.86 1.65 1.3298 -3 5 2 70.93 1.31 1.3286 4 6 0 70.98 3.82 1.3278 8 2 2 71.12 1.02 1.3256 -2 6 1 72.70 2.98 1.3006 2 6 1 72.73 1.96 1.3002 12 0 1 73.02 1.63 1.2957 4 0 3 73.15 5.46 1.2937 -4 6 1 73.94 1.61 1.2818 -9 1 3 74.01 2.25 1.2808 -12 2 2 74.69 2.35 1.2709 -14 0 1 75.13 2.03 1.2645 1 3 3 75.60 1.14 1.2578 6 6 0 77.05 1.16 1.2378 4 2 3 79.50 1.01 1.2057 -12 4 1 79.93 1.87 1.2002 6 0 3 80.40 6.21 1.1944 12 4 0 80.41 1.44 1.1943 -14 0 2 80.71 3.19 1.1905 0 4 3 80.84 2.91 1.1890 10 2 2 81.51 2.84 1.1809 -2 6 2 81.92 1.17 1.1760 -15 1 1 82.03 1.10 1.1747 -6 4 3 82.34 1.76 1.1711 3 7 0 82.98 1.91 1.1636 8 4 2 83.87 1.95 1.1535 -12 0 3 85.69 1.13 1.1336 -6 6 2 85.89 1.05 1.1316 -12 4 2 87.09 2.47 1.1190 3 7 1 87.77 2.96 1.1121 -12 2 3 88.32 1.68 1.1066 12 0 2 88.55 2.52 1.1043 12 4 1 88.62 1.19 1.1036 8 6 1 88.72 1.03 1.1026 4 6 2 88.83 1.18 1.1016 4 4 3 89.91 1.05 1.0911 16 0 0 89.92 1.91 1.0910 -10 6 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.