Santaclaraite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060346 Ohashi Y, Finger L W American Mineralogist 66 (1981) 154-168 The crystal structure of santaclaraite, CaMn4[Si5O14(OH)](OH)*H2O: The role of hydrogen atoms in the pyroxenoid structure CELL PARAMETERS: 10.2900 11.9310 12.0110 105.820 110.660 89.180 SPACE GROUP: I-1 ATOM X Y Z OCCUPANCY ISO(B) Mn 0.01041 0.03761 0.87646 1.000 0.640 Mn 0.00534 0.11316 0.62112 1.000 0.520 Mn 0.02109 0.83376 0.63081 0.990 0.620 Ca 0.02109 0.83376 0.63081 0.010 0.620 Mn 0.00166 0.24218 0.11853 0.950 0.560 Mg 0.00166 0.24218 0.11853 0.050 0.560 Ca 0.01957 0.31307 0.86949 0.910 0.700 Mn 0.01957 0.31307 0.86949 0.090 0.700 Si 0.20920 0.58360 0.57760 1.000 0.410 Si 0.22030 0.66050 0.35640 1.000 0.440 Si 0.22560 0.46930 0.12120 1.000 0.400 Si 0.21010 0.53050 0.88100 1.000 0.400 Si 0.19530 0.35310 0.64090 1.000 0.390 O 0.12700 0.89100 0.83860 1.000 0.660 O 0.11150 0.81400 0.08650 1.000 0.650 O 0.10710 0.02100 0.32690 1.000 0.620 O 0.12220 0.95480 0.57600 1.000 0.600 O 0.13660 0.15280 0.81690 1.000 0.560 Oh 0.12040 0.67400 0.64370 1.000 0.740 O 0.13160 0.76720 0.33270 1.000 0.730 O 0.15360 0.33990 0.08870 1.000 0.700 O 0.13630 0.63930 0.84350 1.000 0.870 O 0.10680 0.23070 0.56200 1.000 0.620 O 0.17400 0.59380 0.43980 1.000 0.720 O 0.16830 0.56460 0.21550 1.000 0.680 O 0.16020 0.50110 0.98730 1.000 0.630 O 0.15490 0.40760 0.76630 1.000 0.630 O 0.15750 0.44850 0.56030 1.000 0.670 Oh 0.10410 0.08630 0.08020 1.000 0.750 O 0.12930 0.27640 0.32670 1.000 0.900 H 0.10100 0.65500 0.70200 1.000 1.000 H 0.18100 0.08900 0.11600 1.000 1.000 H 0.21800 0.24800 0.36200 1.000 1.000 H 0.13700 0.33500 0.40600 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 10 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 8.678031108 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.54 7.44 9.2733 0 -1 1 11.49 30.81 7.6992 -1 1 0 12.58 58.71 7.0379 1 1 0 14.43 8.31 6.1401 1 0 1 15.69 1.25 5.6490 -1 -1 2 17.08 1.39 5.1910 -1 -2 1 18.51 19.97 4.7942 2 0 0 19.16 2.80 4.6323 -1 1 2 19.25 1.10 4.6097 -2 1 1 19.66 4.83 4.5149 -1 2 1 21.05 1.59 4.2213 1 -1 2 22.41 5.22 3.9667 0 -3 1 23.09 3.67 3.8517 -1 0 3 23.10 18.81 3.8496 -2 2 0 23.29 4.68 3.8191 -2 -2 2 23.49 1.88 3.7866 1 2 1 23.76 5.03 3.7446 0 -1 3 24.12 3.23 3.6896 -1 -2 3 24.34 1.24 3.6571 -1 3 0 24.54 1.82 3.6275 -2 -1 3 25.31 15.66 3.5190 2 2 0 25.48 7.30 3.4965 2 1 1 25.77 9.20 3.4568 0 2 2 25.93 1.38 3.4355 1 3 0 26.96 3.02 3.3071 0 3 1 27.11 10.43 3.2888 -2 2 2 27.56 1.11 3.2371 1 -3 2 28.30 54.05 3.1533 -3 1 0 28.54 9.88 3.1281 -3 1 2 28.65 2.62 3.1163 -2 -3 1 29.70 34.48 3.0080 3 1 0 29.76 61.63 3.0024 -2 3 1 29.79 10.10 2.9994 2 -3 1 29.83 3.66 2.9952 -1 -1 4 29.83 2.13 2.9950 2 -2 2 29.94 1.47 2.9845 -3 0 3 30.44 85.66 2.9364 -2 -3 3 30.54 3.33 2.9271 -3 -2 1 31.32 1.30 2.8563 -1 2 3 31.37 4.84 2.8517 -1 -4 1 31.38 1.56 2.8503 -1 3 2 31.63 4.90 2.8289 -3 -2 3 31.97 5.73 2.7996 3 0 1 32.46 2.45 2.7587 0 -2 4 33.28 100.00 2.6923 0 0 4 33.62 18.31 2.6657 -1 -4 3 34.18 6.67 2.6233 -1 1 4 34.21 2.10 2.6207 -3 -1 4 34.28 3.43 2.6157 -3 -3 2 34.37 23.94 2.6095 -1 4 1 34.56 4.08 2.5955 -2 -4 2 35.06 2.81 2.5593 -2 4 0 35.80 18.97 2.5083 2 3 1 36.01 1.18 2.4938 -3 2 3 36.15 4.22 2.4851 2 2 2 36.41 1.52 2.4678 -4 -1 1 36.42 2.37 2.4667 1 -1 4 37.02 3.82 2.4282 1 -4 3 37.30 1.16 2.4109 -3 3 2 37.38 1.46 2.4055 -3 1 4 37.52 3.67 2.3971 4 0 0 37.54 1.71 2.3961 1 4 1 37.90 1.47 2.3739 3 2 1 38.22 23.12 2.3547 2 -3 3 38.43 1.18 2.3422 -4 1 3 38.67 1.08 2.3283 -1 -5 2 38.88 1.37 2.3161 -2 2 4 38.91 1.60 2.3147 -2 -4 4 39.71 1.08 2.2698 0 4 2 40.22 30.19 2.2424 -3 -4 3 40.29 20.70 2.2383 -4 0 4 40.84 12.50 2.2095 1 1 4 41.02 36.24 2.2003 -3 4 1 41.29 1.28 2.1863 -3 -4 1 41.82 14.74 2.1601 -4 -3 3 42.11 1.38 2.1458 -2 -5 3 42.14 7.37 2.1445 -4 3 1 42.71 3.41 2.1169 0 5 1 42.85 2.16 2.1107 2 -2 4 43.14 2.12 2.0969 -1 -5 4 43.99 3.57 2.0584 -2 5 1 44.15 21.50 2.0512 2 0 4 44.39 4.04 2.0406 -4 -1 5 44.61 1.91 2.0311 1 -2 5 44.78 1.49 2.0238 -5 0 3 45.75 2.28 1.9833 0 -6 2 47.16 1.32 1.9273 -1 -6 3 47.35 1.12 1.9199 -5 1 0 48.34 2.52 1.8830 -3 -3 6 48.45 1.00 1.8787 -5 -2 1 48.51 1.43 1.8768 2 3 3 48.65 4.85 1.8716 3 -4 3 48.72 1.85 1.8692 3 3 2 48.92 4.38 1.8617 3 4 1 49.46 1.23 1.8427 3 -5 2 49.71 2.88 1.8340 2 5 1 50.13 4.14 1.8199 0 -6 4 50.14 2.64 1.8195 -5 -3 2 50.33 4.15 1.8130 3 -1 4 50.66 1.69 1.8018 -5 3 2 51.02 1.19 1.7900 2 2 4 51.05 1.62 1.7891 -3 1 6 51.14 4.46 1.7861 4 3 1 51.20 1.02 1.7843 3 5 0 51.49 8.59 1.7749 -2 3 5 51.58 1.45 1.7718 2 -3 5 53.37 1.22 1.7166 -1 -5 6 53.69 3.98 1.7073 4 -3 3 53.77 10.31 1.7049 -5 -4 3 54.18 23.91 1.6929 -2 -3 7 54.21 2.62 1.6919 -2 2 6 54.38 4.93 1.6870 3 1 4 54.51 12.80 1.6835 -1 -7 2 54.54 15.37 1.6825 -5 4 1 54.61 1.93 1.6804 0 3 5 54.76 1.37 1.6764 -4 -5 1 54.91 9.38 1.6720 1 -7 2 55.01 3.96 1.6691 -3 6 1 55.18 7.86 1.6645 -6 0 4 55.45 1.48 1.6571 4 1 3 55.74 1.87 1.6490 -4 3 5 57.01 7.68 1.6154 -1 -4 7 57.17 4.22 1.6114 -3 -4 7 57.64 1.71 1.5991 -4 -3 7 57.69 6.63 1.5981 6 0 0 57.78 1.01 1.5956 5 -3 2 58.10 1.02 1.5876 0 2 6 58.33 4.11 1.5818 -6 -3 3 58.37 12.76 1.5811 -1 4 5 58.64 7.09 1.5742 -3 4 5 59.06 2.48 1.5640 -6 2 4 59.10 1.01 1.5631 -5 -5 4 59.24 5.27 1.5599 -6 3 1 59.31 1.29 1.5582 -4 -6 2 59.84 4.17 1.5455 0 -6 6 59.86 1.23 1.5452 3 0 5 60.29 5.46 1.5350 4 0 4 60.38 1.14 1.5331 -6 -3 5 60.79 1.02 1.5237 -5 -2 7 60.83 1.41 1.5227 -3 -7 4 61.12 4.24 1.5162 -3 -7 2 61.63 1.08 1.5050 -3 6 3 62.25 3.74 1.4914 3 -7 2 62.27 10.16 1.4909 0 -8 2 63.03 4.21 1.4749 -1 7 2 63.28 1.34 1.4695 -7 0 3 63.68 3.10 1.4614 1 -4 7 63.85 3.60 1.4577 -1 -7 6 64.12 1.38 1.4523 -5 -4 7 64.18 1.08 1.4511 -7 -1 4 64.40 2.17 1.4466 2 3 5 64.54 3.20 1.4438 -2 5 5 64.84 2.28 1.4381 1 4 5 65.20 13.32 1.4309 5 -4 3 65.23 7.32 1.4302 -7 1 4 65.31 13.08 1.4287 5 4 1 65.62 2.89 1.4227 -5 4 5 65.72 2.24 1.4208 -3 7 2 65.81 3.17 1.4191 -3 -7 6 66.01 1.04 1.4153 -5 3 6 66.15 8.24 1.4127 -4 0 8 66.44 1.29 1.4071 -6 3 5 66.81 1.46 1.4002 -7 -2 5 66.89 3.01 1.3989 1 7 2 67.56 1.43 1.3865 -6 -3 7 67.62 1.69 1.3854 -3 1 8 67.97 2.54 1.3792 2 -3 7 68.21 2.21 1.3749 -7 1 0 68.40 2.81 1.3715 1 -7 6 69.88 2.85 1.3461 0 0 8 70.02 1.06 1.3437 6 4 0 70.11 2.53 1.3423 6 3 1 71.70 3.42 1.3163 0 -8 6 72.00 1.04 1.3116 -2 2 8 72.68 1.13 1.3010 7 0 1 72.82 2.91 1.2988 6 -3 3 72.84 1.30 1.2985 -3 6 5 73.23 5.26 1.2925 0 8 2 73.64 1.58 1.2864 0 -6 8 73.77 2.51 1.2844 -6 0 8 73.80 1.31 1.2839 -3 0 9 73.99 2.87 1.2811 -8 0 4 75.85 1.27 1.2542 -4 -8 6 76.81 4.08 1.2409 3 7 2 77.49 1.29 1.2318 2 7 3 77.79 1.59 1.2278 -4 8 2 78.93 5.54 1.2129 3 -7 6 80.06 1.89 1.1985 8 0 0 80.87 2.09 1.1887 2 0 8 82.03 2.41 1.1747 -7 1 8 88.97 1.48 1.1002 -6 8 2 89.08 2.54 1.0991 -7 7 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.