Ferrobustamite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140843 Rapoport P A, Burnham C W Ferrobustamite: The crystal structures of two Ca,Fe bustamite-type pyroxenoids Zeitschrift fur Kristallographie 138 (1973) 419-438 Note: Sample Wo79Fs21 Locality: Skye, Scotland _database_code_amcsd 0020118 CELL PARAMETERS: 7.8840 7.2340 13.9290 89.740 95.600 103.480 SPACE GROUP: A-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.20000 0.42180 0.37760 1.000 0.710 Ca 0.19940 0.92840 0.37550 0.820 1.050 Ca 0.50000 0.25000 0.25000 0.550 0.130 Ca 0.50000 0.75000 0.25000 0.550 1.470 Fe 0.19940 0.92840 0.37550 0.180 1.050 Fe 0.50000 0.25000 0.25000 0.450 0.130 Fe 0.50000 0.75000 0.25000 0.450 1.470 Si 0.18770 0.39800 0.63440 1.000 1.340 Si 0.19020 0.94750 0.63460 1.000 1.530 Si 0.39730 0.72440 0.52260 1.000 0.900 O 0.42500 0.23300 0.40300 1.000 2.100 O 0.41400 0.72700 0.41000 1.000 1.100 O 0.31800 0.47100 0.73100 1.000 1.400 O 0.30200 0.93600 0.72400 1.000 2.100 O 0.01400 0.62900 0.36200 1.000 2.200 O 0.00900 0.12700 0.37100 1.000 1.600 O 0.27400 0.50700 0.54300 1.000 1.700 O 0.26800 0.88300 0.54100 1.000 2.200 O 0.22400 0.18300 0.62000 1.000 2.900 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 6 +/- 12 MAX. ABS. INTENSITY / VOLUME**2: 9.382435578 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.60 23.94 7.6289 1 0 0 12.77 5.67 6.9300 0 0 2 15.95 1.70 5.5558 -1 1 1 16.40 3.50 5.4035 -1 0 2 18.13 1.89 4.8935 1 0 2 19.66 8.11 4.5151 -1 -1 1 22.83 1.83 3.8953 0 -1 3 23.23 1.06 3.8286 0 1 3 23.32 22.43 3.8145 2 0 0 23.72 6.98 3.7514 -1 1 3 24.10 8.82 3.6923 -2 1 1 25.19 2.53 3.5354 1 -1 3 25.51 5.90 3.4913 -2 0 2 25.71 27.88 3.4650 0 0 4 26.16 8.38 3.4066 -1 -1 3 27.19 55.33 3.2798 -1 0 4 27.79 3.23 3.2098 2 0 2 28.18 1.55 3.1662 1 1 3 29.27 4.85 3.0509 -2 -1 1 29.35 40.55 3.0432 1 0 4 29.39 4.78 3.0393 -2 1 3 30.27 100.00 2.9523 -2 2 0 30.37 96.00 2.9429 1 2 0 30.41 2.96 2.9397 2 1 1 32.22 3.65 2.7779 -2 2 2 32.40 3.77 2.7630 -1 -2 2 33.16 15.02 2.7017 -2 0 4 34.56 4.26 2.5957 0 -1 5 34.58 1.38 2.5935 -3 1 1 34.91 3.92 2.5703 -1 1 5 35.02 1.44 2.5626 0 1 5 35.29 11.55 2.5430 3 0 0 35.82 2.07 2.5066 3 -1 1 35.86 6.24 2.5041 -1 2 4 36.04 5.83 2.4918 0 -2 4 36.73 11.51 2.4468 2 0 4 36.75 12.27 2.4453 0 2 4 36.88 11.77 2.4374 1 -2 4 38.53 9.09 2.3363 -3 2 0 38.67 8.62 2.3285 2 2 0 38.85 2.49 2.3181 -2 2 4 38.92 4.91 2.3142 3 0 2 38.99 3.15 2.3100 0 0 6 39.01 1.02 2.3090 1 1 5 39.07 2.52 2.3054 -1 -2 4 39.63 25.64 2.2744 -1 0 6 39.93 1.08 2.2576 -2 -2 2 41.31 2.98 2.1855 1 2 4 41.37 2.77 2.1824 2 -2 4 41.76 16.27 2.1629 3 -2 2 41.82 16.45 2.1601 2 2 2 41.93 3.35 2.1547 -3 0 4 43.75 4.00 2.0690 -2 0 6 45.06 4.55 2.0119 -3 2 4 45.31 4.46 2.0015 -2 -2 4 46.34 5.14 1.9594 3 0 4 47.50 2.79 1.9143 0 2 6 47.66 2.98 1.9082 1 -2 6 47.68 5.03 1.9072 4 0 0 48.68 2.42 1.8704 2 2 4 48.69 2.79 1.8701 3 -2 4 48.70 3.33 1.8697 -4 2 0 48.86 3.11 1.8641 3 2 0 49.20 1.74 1.8519 -3 3 3 49.36 4.52 1.8461 -4 2 2 49.58 4.17 1.8387 -3 -2 2 50.24 1.69 1.8160 -2 -3 1 50.46 35.06 1.8085 -1 4 0 50.90 4.14 1.7939 4 0 2 51.60 3.83 1.7712 1 2 6 51.71 3.96 1.7677 2 -2 6 51.74 1.38 1.7668 4 -2 2 51.83 1.35 1.7639 3 2 2 52.84 16.96 1.7325 0 0 8 53.03 1.30 1.7269 -1 0 8 53.55 10.75 1.7113 -3 2 6 53.63 8.45 1.7090 -4 2 4 53.82 10.18 1.7033 -2 -2 6 53.89 8.43 1.7014 -3 -2 4 54.36 1.34 1.6876 -4 3 1 57.37 1.96 1.6060 -1 4 4 57.59 1.82 1.6005 1 -4 4 58.07 6.23 1.5885 4 -2 4 58.10 6.21 1.5877 3 2 4 58.11 5.34 1.5873 -2 4 4 58.41 5.19 1.5801 0 -4 4 59.39 2.44 1.5563 0 4 4 59.52 2.50 1.5531 2 -4 4 60.21 1.05 1.5371 -5 2 0 60.26 2.81 1.5357 -2 2 8 60.38 1.15 1.5331 4 2 0 60.49 2.05 1.5306 -5 2 2 60.53 2.80 1.5296 -1 -2 8 60.70 3.34 1.5258 5 0 0 60.71 2.09 1.5255 -4 -2 2 60.97 2.71 1.5196 -4 2 6 61.26 2.65 1.5132 -3 -2 6 61.54 2.62 1.5068 -3 4 4 61.72 2.32 1.5029 -3 0 8 61.90 2.65 1.4989 -1 -4 4 62.97 2.14 1.4762 -4 4 0 63.15 1.01 1.4723 5 -2 2 63.19 2.06 1.4714 2 4 0 63.75 2.10 1.4600 5 0 2 63.80 7.69 1.4589 1 2 8 63.94 7.65 1.4559 2 -2 8 64.00 2.46 1.4549 1 4 4 64.05 2.20 1.4538 3 -4 4 64.21 7.27 1.4505 -5 0 4 65.81 2.67 1.4191 -2 4 6 66.18 2.70 1.4120 0 -4 6 68.49 3.40 1.3699 3 0 8 69.09 1.02 1.3595 5 -2 4 69.77 6.85 1.3479 5 0 4 70.02 1.79 1.3437 2 2 8 70.12 1.84 1.3420 3 -2 8 70.51 1.57 1.3356 -5 0 6 70.85 1.08 1.3300 -4 2 8 71.17 1.08 1.3249 -3 -2 8 73.72 1.13 1.2852 -2 2 10 74.01 1.05 1.2809 -1 -2 10 74.41 1.40 1.2749 5 -4 2 74.53 2.31 1.2732 -6 0 2 74.59 1.44 1.2723 3 4 2 75.89 4.34 1.2537 -1 4 8 76.27 4.24 1.2485 1 -4 8 78.12 2.01 1.2234 4 0 8 79.47 1.91 1.2060 -5 2 8 79.47 1.28 1.2060 -5 0 8 79.80 1.83 1.2018 -4 -2 8 82.09 2.28 1.1740 -3 6 0 82.24 2.18 1.1722 0 6 0 82.59 1.14 1.1681 -6 4 0 82.93 1.17 1.1642 4 4 0 83.38 1.68 1.1591 -1 0 12 85.36 1.09 1.1372 -2 0 12 85.63 2.44 1.1343 -6 4 4 85.66 1.19 1.1340 -1 6 4 85.88 1.21 1.1316 2 -6 4 86.15 2.30 1.1288 -4 -4 4 88.87 1.47 1.1012 4 -6 2 88.98 1.46 1.1000 1 6 2 89.54 1.63 1.0946 -7 2 4 89.74 1.52 1.0928 2 4 8 89.85 1.60 1.0917 -6 -2 4 89.89 2.15 1.0913 0 2 12 89.90 1.50 1.0912 4 -4 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.