Itsiite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R160010 Kampf A R, Peterson R C, Joy B R The Canadian Mineralogist 52 (2014) 401-407 Itsiite, Ba2Ca(BSi2O7)2, a new mineral species from Yukon, Canada: description and crystal structure Locality: Itsi Range, Yukon Territory, Canada _database_code_amcsd 0020420 CELL PARAMETERS: 10.9429 10.9429 10.2911 90.000 90.000 90.000 SPACE GROUP: I-42m ATOM X Y Z OCCUPANCY ISO(B) Ba 0.20510 0.20510 0.99881 1.000 0.788 Ca 0.00000 0.00000 0.24310 1.000 0.726 Si 0.51470 0.20071 0.23644 1.000 0.491 B 0.50000 0.33200 0.00000 1.000 0.347 O 0.40560 0.40560 0.06650 1.000 0.592 O 0.56050 0.25250 0.09800 1.000 0.790 O 0.49730 0.30220 0.34540 1.000 0.884 O 0.62330 0.11060 0.28800 1.000 1.105 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 37.92722437 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.44 8.36 7.7378 1 1 0 11.80 4.11 7.4967 1 0 1 16.20 33.62 5.4714 2 0 0 17.23 3.77 5.1455 0 0 2 20.09 8.75 4.4195 2 1 1 20.73 8.63 4.2847 1 1 2 23.74 100.00 3.7484 2 0 2 25.92 45.27 3.4381 3 0 1 28.87 44.47 3.0923 2 2 2 30.71 38.41 2.9111 3 2 1 31.15 31.87 2.8715 3 1 2 31.86 8.36 2.8090 2 1 3 32.73 13.99 2.7357 4 0 0 34.78 8.25 2.5793 3 3 0 34.87 15.82 2.5728 0 0 4 34.91 2.29 2.5700 4 1 1 35.94 13.03 2.4989 3 0 3 36.73 3.87 2.4469 4 2 0 38.67 9.45 2.3282 2 0 4 39.06 4.04 2.3058 3 3 2 39.65 33.37 2.2731 3 2 3 40.84 6.91 2.2098 4 2 2 42.10 3.02 2.1461 5 1 0 42.18 12.92 2.1423 2 2 4 42.22 6.02 2.1407 4 3 1 42.22 28.17 2.1407 5 0 1 44.81 2.29 2.0228 1 0 5 45.50 18.27 1.9936 5 2 1 45.81 2.04 1.9807 5 1 2 46.97 4.15 1.9344 4 4 0 48.51 6.21 1.8767 5 3 0 48.58 3.59 1.8742 4 0 4 49.40 5.90 1.8451 5 0 3 49.40 1.59 1.8451 4 3 3 50.08 12.68 1.8215 3 3 4 50.94 7.72 1.7925 3 0 5 51.54 2.74 1.7731 4 2 4 51.57 1.10 1.7721 6 1 1 51.86 10.94 1.7631 5 3 2 52.33 16.93 1.7483 5 2 3 53.29 1.09 1.7190 6 0 2 53.82 6.89 1.7035 3 2 5 54.42 4.15 1.6859 5 4 1 56.20 7.55 1.6367 2 0 6 58.90 4.41 1.5680 2 2 6 59.76 2.58 1.5476 5 5 0 59.82 1.49 1.5462 4 4 4 59.84 4.14 1.5455 7 0 1 60.22 3.40 1.5368 3 1 6 61.06 1.17 1.5175 6 4 0 61.12 6.10 1.5162 5 3 4 61.88 5.03 1.4993 5 0 5 61.88 1.04 1.4993 4 3 5 62.41 1.67 1.4879 6 0 4 62.44 4.61 1.4873 7 2 1 62.69 9.75 1.4820 5 5 2 62.69 2.53 1.4820 7 1 2 63.89 1.30 1.4571 1 0 7 64.43 3.86 1.4460 5 2 5 64.89 5.03 1.4369 7 3 0 65.63 4.04 1.4225 7 0 3 66.40 2.05 1.4080 2 1 7 66.58 2.34 1.4045 4 2 6 68.11 6.90 1.3768 7 2 3 68.86 1.15 1.3636 3 0 7 69.91 1.41 1.3456 7 4 1 70.25 2.24 1.3398 5 1 6 71.09 1.15 1.3261 5 5 4 71.28 1.71 1.3231 3 2 7 71.35 2.74 1.3220 8 0 2 71.79 1.80 1.3148 5 4 5 73.64 1.60 1.2864 0 0 8 73.73 3.53 1.2850 8 2 2 74.61 1.14 1.2721 7 5 0 75.02 4.09 1.2661 5 3 6 75.84 8.72 1.2545 7 3 4 76.00 1.41 1.2522 2 0 8 76.52 3.61 1.2449 7 0 5 77.26 5.82 1.2349 7 5 2 78.35 2.20 1.2204 5 0 7 78.85 3.59 1.2139 7 2 5 79.96 2.02 1.1999 8 3 3 80.67 5.56 1.1911 5 2 7 81.66 1.37 1.1791 9 2 1 82.94 1.91 1.1641 4 0 8 83.95 1.28 1.1526 8 5 1 84.09 1.97 1.1512 3 3 8 84.28 3.64 1.1490 5 5 6 84.28 1.07 1.1490 7 1 6 85.07 2.22 1.1403 7 5 4 85.74 1.41 1.1331 7 4 5 86.46 2.10 1.1255 9 3 2 86.83 1.11 1.1217 9 2 3 88.44 1.37 1.1054 7 7 0 89.11 2.12 1.0988 8 5 3 89.58 2.39 1.0943 10 0 0 89.91 1.89 1.0911 3 0 9 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.