Villyaellenite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R070064 Kampf A R, Ross C R American Mineralogist 73 (1988) 1172-1178 End-member villyaellenite from Mapimi, Durango, Mexico: Descriptive mineralogy, crystal structure, and implications for the ordering of Mn and Ca in type villyaellenite Locality: Mapimi, Durango, Mexico CELL PARAMETERS: 18.0190 9.2810 9.7760 90.000 96.115 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Mn 0.50000 0.39430 0.75000 0.970 1.350 Mn 0.31500 0.08740 0.18780 0.840 1.614 Zn 0.31500 0.08740 0.18780 0.160 1.614 Mn 0.32570 0.47130 0.13750 0.960 1.664 Ca 0.32570 0.47130 0.13750 0.040 1.664 As 0.41680 0.31570 0.41090 1.000 1.587 As 0.66110 0.23630 0.62390 1.000 1.518 O 0.42370 0.43600 0.28920 1.000 1.833 O 0.33890 0.22400 0.36310 1.000 2.136 O 0.41500 0.39150 0.56570 1.000 2.346 O 0.66480 0.25740 0.45280 1.000 1.552 O 0.70690 0.08740 0.67880 1.000 1.882 O 0.70400 0.37740 0.70460 1.000 2.092 O 0.57070 0.22760 0.65570 1.000 2.095 OH 0.48970 0.19810 0.42260 1.000 2.544 O 0.24160 0.42190 0.47020 1.000 2.145 O 0.58350 0.00530 0.83970 1.000 2.706 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 16 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 15.69571870 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.87 34.55 8.9582 2 0 0 10.74 63.34 8.2409 1 1 0 13.74 18.18 6.4436 -1 1 1 14.43 12.88 6.1393 1 1 1 17.66 3.90 5.0222 3 1 0 18.25 8.70 4.8602 0 0 2 19.13 9.83 4.6405 0 2 0 19.15 21.01 4.6344 -3 1 1 19.82 18.05 4.4791 4 0 0 19.83 23.36 4.4765 -2 0 2 20.62 23.32 4.3073 3 1 1 21.22 1.82 4.1878 0 2 1 21.57 8.96 4.1205 2 2 0 21.71 5.37 4.0931 2 0 2 23.03 11.57 3.8623 -2 2 1 23.86 21.50 3.7286 2 2 1 24.32 1.16 3.6602 -3 1 2 25.57 2.91 3.4838 -4 0 2 26.56 18.92 3.3563 0 2 2 26.64 17.33 3.3460 3 1 2 26.67 3.02 3.3428 5 1 0 27.34 49.79 3.2624 -5 1 1 27.68 11.69 3.2228 4 2 0 27.69 100.00 3.2218 -2 2 2 28.50 11.06 3.1317 4 0 2 28.50 21.83 3.1315 -4 2 1 29.09 69.86 3.0696 2 2 2 29.10 10.37 3.0687 5 1 1 29.12 1.23 3.0670 -1 1 3 29.30 2.65 3.0486 1 3 0 29.92 9.08 2.9861 6 0 0 30.13 39.58 2.9663 1 1 3 30.90 3.25 2.8939 1 3 1 30.92 2.25 2.8917 -5 1 2 31.49 11.45 2.8411 -3 1 3 32.13 9.66 2.7861 -4 2 2 32.60 6.24 2.7470 3 3 0 33.46 21.21 2.6780 -3 3 1 33.51 8.17 2.6745 -6 0 2 33.74 14.81 2.6566 0 2 3 34.03 7.29 2.6347 5 1 2 34.25 2.79 2.6179 3 1 3 34.36 13.87 2.6102 3 3 1 34.36 1.63 2.6099 -2 2 3 34.44 4.74 2.6039 -1 3 2 34.55 2.13 2.5958 4 2 2 36.09 1.90 2.4884 2 2 3 36.13 10.12 2.4858 -6 2 1 36.64 3.13 2.4524 -7 1 1 36.97 1.67 2.4313 6 0 2 36.99 14.05 2.4301 0 0 4 37.29 4.96 2.4111 -2 0 4 37.80 7.47 2.3802 6 2 1 38.42 2.05 2.3428 3 3 2 38.44 11.43 2.3417 5 3 0 38.56 20.84 2.3350 7 1 1 38.81 1.90 2.3203 0 4 0 38.86 1.15 2.3172 -6 2 2 38.93 1.25 2.3135 -5 3 1 39.21 7.49 2.2974 -7 1 2 39.73 2.48 2.2686 -3 1 4 39.95 2.40 2.2568 0 4 1 40.25 4.87 2.2407 -1 3 3 40.27 12.21 2.2396 8 0 0 40.29 7.09 2.2383 -4 0 4 40.66 2.73 2.2190 5 1 3 41.00 1.90 2.2014 -2 4 1 41.02 3.56 2.2005 1 3 3 41.50 4.67 2.1758 2 4 1 41.63 1.25 2.1695 -5 3 2 41.97 5.85 2.1528 0 2 4 42.07 1.95 2.1479 -3 3 3 42.76 3.15 2.1145 3 1 4 43.21 1.38 2.0939 0 4 2 43.58 1.25 2.0769 -6 2 3 43.77 7.07 2.0680 -7 1 3 43.95 6.98 2.0602 4 4 0 44.08 1.74 2.0544 5 3 2 44.26 5.26 2.0466 4 0 4 44.26 4.71 2.0464 3 3 3 44.50 2.09 2.0358 -4 4 1 44.91 2.11 2.0185 2 4 2 44.96 7.23 2.0160 -4 2 4 46.02 5.49 1.9721 7 3 0 46.23 2.87 1.9639 -5 3 3 46.62 1.21 1.9480 -9 1 1 46.87 2.50 1.9382 8 2 1 47.53 2.13 1.9132 -1 1 5 48.54 2.58 1.8756 -9 1 2 48.65 1.07 1.8714 9 1 1 48.71 1.07 1.8695 -2 4 3 48.85 1.60 1.8643 4 4 2 49.59 1.29 1.8381 5 3 3 49.77 3.04 1.8322 6 4 0 50.19 2.72 1.8175 -1 5 1 50.41 3.54 1.8102 1 5 1 50.64 4.33 1.8027 8 2 2 51.38 1.05 1.7784 -4 4 3 51.41 6.45 1.7774 3 3 4 51.56 2.74 1.7726 3 5 0 51.93 2.85 1.7607 3 1 5 52.19 1.01 1.7526 -6 4 2 52.24 2.76 1.7510 -9 1 3 52.34 7.49 1.7481 -5 3 4 52.52 1.04 1.7424 -10 0 2 52.54 2.25 1.7419 -8 0 4 53.12 1.14 1.7241 -4 2 5 53.27 3.11 1.7197 1 5 2 53.89 3.09 1.7012 4 4 3 54.54 5.47 1.6825 -3 5 2 54.68 2.60 1.6786 6 4 2 54.69 7.38 1.6782 0 4 4 54.80 10.79 1.6751 -9 3 1 54.84 1.76 1.6741 9 3 0 54.93 1.55 1.6714 10 2 0 56.02 6.52 1.6415 -6 4 3 56.41 4.33 1.6312 -10 2 2 56.42 1.16 1.6308 -8 2 4 56.51 3.34 1.6284 -9 3 2 56.59 4.28 1.6263 7 3 3 56.61 7.65 1.6258 1 3 5 56.62 1.50 1.6256 9 3 1 56.65 5.73 1.6248 -2 0 6 56.81 3.81 1.6205 10 2 1 57.13 2.45 1.6123 5 1 5 57.14 3.11 1.6120 5 5 1 57.15 4.99 1.6118 -1 5 3 57.18 2.73 1.6109 4 2 5 57.27 1.77 1.6086 -6 2 5 57.50 2.23 1.6028 -9 1 4 58.22 1.04 1.5847 -5 5 2 58.61 5.66 1.5751 1 1 6 58.99 1.71 1.5658 8 0 4 59.36 1.20 1.5568 11 1 1 59.57 1.74 1.5520 6 4 3 59.59 2.77 1.5514 3 3 5 59.66 4.63 1.5497 -5 3 5 59.79 1.27 1.5468 0 6 0 60.16 4.42 1.5381 5 5 2 60.32 8.60 1.5344 10 2 2 60.36 3.28 1.5335 -2 2 6 60.53 2.02 1.5295 0 2 6 60.62 3.65 1.5276 0 6 1 60.76 1.78 1.5243 2 6 0 61.35 2.91 1.5112 -6 4 4 61.73 2.02 1.5026 7 5 0 61.78 1.78 1.5017 -11 1 3 61.90 1.13 1.4990 -5 5 3 62.12 2.14 1.4941 -4 2 6 62.17 7.52 1.4930 12 0 0 62.33 3.59 1.4898 -2 4 5 62.63 3.48 1.4832 2 2 6 63.10 3.15 1.4733 7 3 4 63.16 1.08 1.4721 -8 2 5 63.20 1.06 1.4712 7 5 1 63.63 2.35 1.4624 1 5 4 63.67 3.24 1.4616 -7 5 2 64.07 4.87 1.4533 -9 1 5 64.19 2.01 1.4509 2 4 5 64.46 2.14 1.4455 -11 3 1 64.66 1.22 1.4415 -1 3 6 64.73 1.72 1.4402 -9 3 4 65.61 2.48 1.4229 -7 1 6 65.70 1.12 1.4213 12 2 0 65.74 1.70 1.4204 -10 4 1 65.81 2.24 1.4190 6 4 4 65.86 2.57 1.4181 10 4 0 66.09 1.01 1.4137 -4 6 2 66.24 2.51 1.4109 7 5 2 67.57 1.07 1.3864 12 0 2 67.67 1.19 1.3845 -8 0 6 68.27 1.42 1.3739 10 0 4 68.29 3.11 1.3735 6 6 0 69.47 1.23 1.3530 -12 2 3 70.49 1.04 1.3359 -2 2 7 70.79 2.22 1.3309 7 3 5 70.85 1.13 1.3301 -5 1 7 71.74 1.49 1.3157 4 6 3 72.18 2.79 1.3088 1 7 1 72.19 2.42 1.3086 3 1 7 73.11 1.21 1.2943 3 7 0 73.73 1.13 1.2850 -12 2 4 74.95 1.03 1.2670 -7 1 7 76.16 1.90 1.2499 -8 6 2 76.63 1.08 1.2435 5 7 0 77.32 1.35 1.2340 4 6 4 77.80 1.41 1.2276 -1 7 3 77.91 1.81 1.2262 -14 2 2 78.10 1.88 1.2236 -9 5 4 78.71 1.84 1.2157 12 0 4 79.33 1.74 1.2078 8 2 6 82.65 1.22 1.1675 14 2 2 83.42 1.22 1.1586 -12 4 4 86.22 2.13 1.1281 5 5 6 88.03 1.26 1.1095 10 2 6 88.76 1.34 1.1023 10 4 5 88.92 1.08 1.1007 -4 8 2 89.86 1.12 1.0916 3 3 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.