Inyoite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040161 Clark J R Acta Crystallographica 12 (1959) 162-170 Studies of borate minerals IV. The structure of inyoite, CaB3O3(OH)5*4H2O CELL PARAMETERS: 10.6078 12.0663 8.4041 90.000 113.996 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Ca 0.02200 0.12900 0.16000 1.000 1.300 B 0.07300 0.10800 0.83500 1.000 0.500 B 0.23200 0.46700 0.97600 1.000 0.500 B 0.20600 0.57800 0.21100 1.000 0.500 OH 0.04300 0.20800 0.91200 1.000 1.000 OH 0.13700 0.48600 0.78700 1.000 1.000 O 0.17400 0.13100 0.75200 1.000 1.000 Wa 0.04000 0.33400 0.21600 1.000 1.000 O 0.16400 0.49000 0.08100 1.000 1.000 OH 0.12300 0.60100 0.29000 1.000 1.000 O 0.13900 0.03200 0.98200 1.000 1.000 Wa 0.05700 0.85100 0.61500 1.000 1.000 Wa 0.23600 0.65000 0.64400 1.000 1.000 OH 0.22000 0.84800 0.01000 1.000 1.000 OH 0.04800 0.94000 0.29600 1.000 1.000 Wa 0.18800 0.33100 0.58600 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 11 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 3.874136554 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.53 100.00 7.6778 0 0 1 11.71 82.27 7.5558 1 1 0 13.59 1.52 6.5165 -1 1 1 13.67 4.27 6.4776 0 1 1 14.68 11.50 6.0332 0 2 0 17.31 6.30 5.1217 1 2 0 18.31 2.85 4.8455 2 0 0 18.65 7.00 4.7590 -1 2 1 18.71 30.80 4.7438 0 2 1 18.73 9.31 4.7372 -2 1 1 18.91 9.29 4.6926 1 1 1 19.74 11.23 4.4965 2 1 0 22.41 5.40 3.9681 -1 1 2 22.70 10.60 3.9173 -2 2 1 22.85 2.04 3.8920 1 2 1 22.97 6.68 3.8714 -2 0 2 23.17 12.32 3.8389 0 0 2 23.55 5.77 3.7779 2 2 0 23.95 21.04 3.7149 1 3 0 24.14 3.83 3.6863 -2 1 2 24.95 4.74 3.5693 -1 3 1 24.99 4.59 3.5628 0 3 1 25.41 1.98 3.5046 2 0 1 25.84 17.76 3.4480 -1 2 2 26.27 1.68 3.3929 -3 1 1 26.48 27.43 3.3655 2 1 1 27.37 3.56 3.2582 -2 2 2 28.27 5.44 3.1566 1 3 1 28.61 32.67 3.1204 3 1 0 29.25 6.53 3.0537 1 1 2 29.28 12.84 3.0503 -3 2 1 29.48 13.45 3.0304 2 2 1 29.61 27.98 3.0166 0 4 0 30.77 2.29 2.9055 -1 3 2 31.05 3.15 2.8803 1 4 0 31.87 6.70 2.8076 0 4 1 32.00 19.30 2.7968 1 2 2 32.09 4.08 2.7892 -2 3 2 32.23 2.20 2.7770 0 3 2 32.24 28.26 2.7769 -2 0 3 33.10 3.68 2.7062 -2 1 3 33.75 31.24 2.6554 -3 3 1 33.93 9.00 2.6423 2 3 1 33.97 6.07 2.6389 -4 0 1 34.45 5.22 2.6030 -2 4 1 35.04 3.02 2.5609 2 4 0 35.24 11.38 2.5468 2 0 2 35.57 14.56 2.5238 -3 1 3 35.59 9.85 2.5225 -2 2 3 35.69 5.58 2.5157 -1 2 3 35.91 21.02 2.5007 -3 3 2 36.17 2.14 2.4831 1 3 2 36.67 1.38 2.4505 -1 4 2 37.11 3.02 2.4228 4 0 0 37.19 2.55 2.4177 -4 2 1 37.41 11.69 2.4038 3 2 1 37.92 3.02 2.3729 -3 2 3 37.93 10.31 2.3719 0 4 2 38.44 4.54 2.3417 1 5 0 39.10 1.27 2.3039 -1 5 1 39.13 17.38 2.3022 0 5 1 39.41 1.01 2.2863 2 4 1 39.43 3.56 2.2852 -2 3 3 39.47 6.33 2.2830 -4 0 3 39.52 3.07 2.2801 -1 3 3 40.11 7.43 2.2482 4 2 0 40.20 1.04 2.2432 -4 1 3 40.90 2.84 2.2064 -4 3 1 41.11 2.49 2.1958 3 3 1 41.31 13.59 2.1853 -2 5 1 41.40 2.64 2.1809 1 5 1 41.40 5.60 2.1808 1 4 2 41.84 7.50 2.1592 0 3 3 41.99 5.81 2.1517 2 3 2 42.76 2.11 2.1148 1 2 3 43.50 1.55 2.0804 4 0 1 43.74 9.22 2.0697 -2 1 4 43.93 2.25 2.0612 -5 1 1 44.00 4.70 2.0578 3 1 2 44.18 22.41 2.0501 4 1 1 44.23 7.77 2.0479 -2 5 2 44.34 15.91 2.0431 -2 4 3 44.67 8.07 2.0288 -3 1 4 44.88 3.39 2.0194 -1 1 4 45.08 8.92 2.0110 0 6 0 45.64 2.57 1.9876 2 5 1 45.68 7.01 1.9862 -4 4 1 45.70 2.04 1.9854 -4 3 3 45.99 6.09 1.9735 3 2 2 46.10 1.83 1.9691 1 6 0 46.10 13.39 1.9690 1 3 3 46.36 1.23 1.9587 -4 4 2 46.37 1.41 1.9579 2 0 3 46.63 1.35 1.9479 -3 2 4 46.66 6.14 1.9465 -1 6 1 46.68 2.89 1.9460 2 4 2 46.84 1.47 1.9396 -1 2 4 46.94 5.67 1.9357 -4 0 4 47.02 2.81 1.9327 2 1 3 47.42 4.26 1.9171 1 5 2 47.58 1.33 1.9112 -4 1 4 47.99 1.87 1.8956 0 1 4 48.17 7.05 1.8889 4 4 0 48.37 7.62 1.8819 -5 2 3 48.60 1.16 1.8733 -2 6 1 48.68 1.68 1.8705 1 6 1 48.91 1.22 1.8622 -2 3 4 49.09 4.04 1.8559 -5 3 1 49.32 2.73 1.8478 4 3 1 49.77 5.29 1.8322 -3 3 4 49.86 2.13 1.8291 0 2 4 49.97 1.84 1.8252 -1 3 4 50.08 1.68 1.8215 -2 5 3 50.30 5.09 1.8140 -1 6 2 51.43 2.39 1.7769 -5 3 3 51.71 1.82 1.7678 -6 0 2 52.22 5.04 1.7518 -5 1 4 52.30 7.30 1.7491 -6 1 2 52.34 2.55 1.7480 -3 6 1 52.46 1.20 1.7443 2 6 1 52.97 1.22 1.7287 -5 4 2 52.97 1.32 1.7285 -6 0 1 53.36 7.16 1.7169 -6 0 3 53.88 3.28 1.7016 -3 6 2 53.94 1.75 1.6998 -6 1 3 54.54 1.15 1.6825 1 2 4 55.28 1.57 1.6617 -6 2 1 55.75 4.33 1.6488 1 5 3 56.50 1.34 1.6288 -2 6 3 56.57 1.02 1.6270 -1 6 3 56.68 1.13 1.6241 2 7 0 56.86 1.02 1.6194 0 4 4 56.90 1.46 1.6183 -6 3 2 57.37 2.99 1.6062 1 3 4 57.79 3.29 1.5955 3 6 1 58.22 1.48 1.5846 -2 5 4 58.33 2.51 1.5819 5 3 1 58.38 1.57 1.5807 -5 5 1 58.44 1.03 1.5792 3 5 2 58.48 3.91 1.5783 2 6 2 58.48 1.43 1.5782 2 0 4 58.58 7.55 1.5757 4 5 1 59.03 2.57 1.5649 2 1 4 60.27 1.62 1.5356 0 0 5 60.72 1.03 1.5252 -6 4 2 60.81 2.91 1.5233 0 1 5 61.09 2.47 1.5168 -3 7 2 61.33 1.29 1.5116 -4 3 5 61.40 1.02 1.5100 -4 5 4 62.30 1.02 1.4903 1 8 0 63.13 1.03 1.4727 4 1 3 64.48 1.69 1.4451 -5 3 5 64.82 1.04 1.4384 -3 6 4 65.00 1.59 1.4348 -4 4 5 65.01 1.02 1.4346 0 3 5 65.45 5.14 1.4261 -6 5 2 67.12 1.59 1.3946 -4 6 4 67.32 2.54 1.3909 1 2 5 70.48 1.52 1.3360 3 3 4 71.38 1.56 1.3215 -3 7 4 72.37 1.71 1.3058 -6 6 3 75.90 1.37 1.2536 -3 9 1 76.35 1.84 1.2474 7 2 1 78.35 1.31 1.2205 0 6 5 78.47 1.17 1.2188 -7 4 5 79.05 1.21 1.2114 -3 5 6 79.42 1.63 1.2066 -1 9 3 79.52 1.08 1.2053 8 1 0 79.79 1.47 1.2019 6 4 2 80.36 1.66 1.1949 2 8 3 84.41 1.29 1.1476 -3 3 7 85.70 1.94 1.1336 -8 4 5 86.08 2.14 1.1296 5 2 4 86.93 1.36 1.1207 -5 6 6 89.40 1.31 1.0960 3 10 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.