Borcarite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110094 Burns P C, Hawthorne F C Mineralogical Magazine 59 (1995) 297-304 Hydrogen bonding in borcarite, an unusual borate-carbonate mineral Locality: Yakutskaya, Russia _database_code_amcsd 0014516 CELL PARAMETERS: 17.8470 8.3730 4.4617 90.000 102.223 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.15543 0.23368 0.15480 1.000 0.709 Mg 0.00000 0.00000 0.00000 1.000 0.415 B 0.00000 0.24000 0.50000 1.000 1.027 B 0.09480 0.00000 0.61710 1.000 0.632 C 0.30480 0.00000 0.25150 1.000 0.839 O 0.09940 0.00000 0.30710 1.000 0.673 O 0.05513 0.14270 0.72040 1.000 0.642 Oh 0.04149 0.33850 0.30950 1.000 0.767 O 0.21500 0.36540 0.64870 1.000 1.587 Oh 0.17430 0.00000 0.82360 1.000 0.804 O 0.34410 0.00000 0.03980 1.000 1.393 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: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 16 +/- 7 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 6.030970876 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.72 84.73 7.5483 1 1 0 18.58 8.18 4.7757 3 1 0 20.37 6.98 4.3606 4 0 0 20.37 6.85 4.3606 0 0 1 21.22 10.66 4.1865 0 2 0 22.59 7.21 3.9352 -1 1 1 24.49 3.17 3.6343 1 1 1 24.68 22.71 3.6067 2 0 1 25.15 7.30 3.5414 -3 1 1 25.65 16.29 3.4729 -4 0 1 27.70 18.96 3.2202 5 1 0 29.58 2.58 3.0200 4 2 0 29.86 22.20 2.9926 -2 2 1 30.06 18.68 2.9730 3 1 1 30.76 32.86 2.9071 6 0 0 31.95 10.24 2.8011 4 0 1 32.49 4.26 2.7559 1 3 0 32.77 72.60 2.7325 2 2 1 33.22 1.08 2.6966 -6 0 1 33.53 100.00 2.6729 -4 2 1 35.68 5.16 2.5161 3 3 0 37.67 11.50 2.3878 6 2 0 37.84 20.74 2.3778 5 1 1 38.04 4.19 2.3657 -1 3 1 38.68 1.56 2.3281 4 2 1 39.16 6.63 2.3006 -7 1 1 39.68 44.62 2.2713 -3 3 1 40.47 7.09 2.2291 -2 0 2 40.79 41.43 2.2123 6 0 1 41.41 2.81 2.1803 8 0 0 41.41 13.11 2.1803 0 0 2 41.43 1.40 2.1793 5 3 0 42.07 1.70 2.1478 -1 1 2 42.24 17.48 2.1397 -8 0 1 42.24 3.48 2.1397 -4 0 2 42.48 11.25 2.1281 -3 1 2 43.12 1.12 2.0977 3 3 1 43.22 9.71 2.0933 0 4 0 43.92 17.41 2.0615 -5 3 1 44.51 3.61 2.0354 2 4 0 44.94 4.34 2.0171 2 0 2 45.45 3.70 1.9955 -5 1 2 46.13 12.87 1.9676 -2 2 2 46.94 3.09 1.9357 7 1 1 46.99 2.80 1.9338 0 2 2 47.73 15.55 1.9053 -8 2 1 47.73 9.10 1.9053 -4 2 2 48.22 19.13 1.8871 4 4 0 48.22 14.58 1.8871 0 4 1 48.41 2.63 1.8804 -2 4 1 49.01 1.76 1.8588 7 3 0 49.15 6.52 1.8538 5 3 1 50.21 16.89 1.8172 2 2 2 50.22 1.66 1.8165 -7 3 1 50.41 14.46 1.8104 2 4 1 50.62 4.24 1.8034 8 0 1 50.62 6.36 1.8034 4 0 2 50.94 1.90 1.7928 -4 4 1 51.62 8.74 1.7707 -6 2 2 52.20 2.23 1.7525 -10 0 1 52.46 4.29 1.7442 10 0 0 52.71 6.58 1.7364 -8 0 2 53.98 18.88 1.6987 6 4 0 55.09 1.88 1.6669 1 5 0 55.31 1.09 1.6610 5 1 2 55.48 12.30 1.6562 8 2 1 55.48 7.94 1.6562 4 2 2 55.58 2.99 1.6535 -6 4 1 56.96 5.34 1.6166 -10 2 1 57.01 1.17 1.6154 9 1 1 57.21 14.09 1.6101 10 2 0 57.25 1.84 1.6092 3 5 0 57.45 4.84 1.6039 -8 2 2 57.61 4.60 1.5999 -9 1 2 57.93 5.52 1.5919 9 3 0 58.50 3.85 1.5777 3 3 2 58.91 1.33 1.5677 -1 5 1 59.32 2.44 1.5580 11 1 0 60.09 1.53 1.5396 -7 3 2 60.55 1.15 1.5291 -10 0 2 60.69 7.96 1.5259 -2 4 2 60.93 5.74 1.5205 6 4 1 61.27 1.16 1.5128 10 0 1 61.40 1.63 1.5100 8 4 0 62.02 1.24 1.4963 -4 4 2 62.52 1.76 1.4857 -2 0 3 62.98 1.05 1.4759 -12 0 1 62.98 2.05 1.4759 -4 0 3 63.59 1.92 1.4632 -3 1 3 65.33 2.18 1.4284 -6 4 2 65.43 2.47 1.4265 -6 0 3 67.26 2.12 1.3919 -4 2 3 67.36 1.29 1.3902 -11 3 1 67.49 1.99 1.3878 5 5 1 68.04 1.37 1.3780 2 6 0 68.31 5.16 1.3731 0 2 3 68.70 2.97 1.3663 4 4 2 69.63 5.61 1.3502 -6 2 3 70.02 1.93 1.3437 -10 4 1 70.46 4.01 1.3365 -8 4 2 70.69 1.65 1.3326 -3 5 2 70.91 1.30 1.3291 4 6 0 70.96 3.80 1.3282 8 2 2 71.05 1.01 1.3267 -2 6 1 72.65 2.97 1.3015 2 6 1 72.81 1.93 1.2989 12 0 1 72.81 1.64 1.2989 4 0 3 73.08 5.44 1.2949 -4 6 1 73.58 1.63 1.2872 -9 1 3 73.84 2.25 1.2834 -12 2 2 74.67 2.33 1.2711 -14 0 1 74.87 2.04 1.2683 1 3 3 75.58 1.13 1.2581 6 6 0 76.84 1.16 1.2406 4 2 3 79.45 1.00 1.2062 -12 4 1 79.77 1.87 1.2022 6 0 3 80.24 1.44 1.1963 -14 0 2 80.44 6.16 1.1939 12 4 0 80.44 3.20 1.1939 0 4 3 80.85 2.88 1.1889 10 2 2 81.35 2.84 1.1828 -2 6 2 81.69 1.11 1.1788 -6 4 3 81.91 1.16 1.1761 -15 1 1 82.30 1.75 1.1716 3 7 0 82.95 1.90 1.1640 8 4 2 83.51 1.97 1.1576 -12 0 3 85.51 1.13 1.1356 -6 6 2 85.70 1.05 1.1335 -12 4 2 87.04 2.46 1.1196 3 7 1 87.41 2.97 1.1158 -12 2 3 87.53 1.71 1.1146 -4 0 4 88.36 1.66 1.1061 12 0 2 88.61 2.50 1.1037 12 4 1 88.61 1.18 1.1037 4 4 3 88.62 1.18 1.1036 8 6 1 88.62 1.03 1.1036 4 6 2 89.85 1.90 1.0917 -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.