Gerstleyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060510 Nakai I, Appleman D E Chemistry Letters 1981 (1981) 1327-1330 The crystal structure of gerstleyite Na2(Sb,As)8S13*2H2O: the first sulfosalt mineral of sodium Locality: Baker mine, Kern County, Boron, California, USA _database_code_amcsd 0012197 CELL PARAMETERS: 9.9160 23.0920 7.1120 90.000 127.750 90.000 SPACE GROUP: Cm ATOM X Y Z OCCUPANCY ISO(B) Na 0.01030 0.42550 0.02240 1.000 4.400 Sb 0.41280 0.40590 0.79330 0.830 1.770 As 0.41280 0.40590 0.79330 0.170 1.770 Sb 0.08590 0.16850 0.50340 0.980 1.510 As 0.08590 0.16850 0.50340 0.020 1.510 Sb 0.48460 0.16900 0.51550 0.910 1.410 As 0.48460 0.16900 0.51550 0.090 1.410 Sb 0.49350 0.24610 0.98290 0.880 1.640 As 0.49350 0.24610 0.98290 0.120 1.640 S 0.00000 0.00000 0.00000 1.000 2.320 S 0.46810 0.42610 0.51590 1.000 2.460 S 0.26210 0.10500 0.45410 1.000 2.030 S 0.11070 0.42460 0.52480 1.000 3.080 S 0.28900 0.17460 0.94510 1.000 1.560 S 0.16050 0.32860 0.95510 1.000 2.380 S 0.31520 0.27560 0.57570 1.000 1.690 Wa 0.34200 0.00000 0.98600 1.000 5.090 Wa 0.15900 0.50000 0.98100 1.000 3.390 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 21 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 39.36283865 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.66 100.00 11.5460 0 2 0 11.92 7.72 7.4242 1 1 0 13.13 7.08 6.7428 -1 1 1 15.35 6.65 5.7730 0 4 0 15.76 30.28 5.6234 0 0 1 16.14 8.40 5.4927 1 3 0 17.05 6.70 5.1990 -1 3 1 17.99 2.98 4.9297 -2 0 1 22.07 40.35 4.0282 0 4 1 22.34 10.57 3.9793 1 5 0 22.68 29.83 3.9202 2 0 0 23.02 10.35 3.8633 -1 5 1 23.73 11.73 3.7488 -2 4 1 23.97 6.68 3.7121 2 2 0 24.79 9.39 3.5913 1 1 1 25.27 23.28 3.5250 -2 0 2 26.44 4.65 3.3714 -2 2 2 26.61 9.57 3.3503 -1 1 2 27.13 3.08 3.2873 1 3 1 27.73 8.91 3.2176 -3 1 1 28.10 16.63 3.1760 0 6 1 28.80 5.18 3.0995 -1 3 2 29.37 6.65 3.0409 -3 1 2 29.37 4.50 3.0407 1 7 0 29.44 67.13 3.0336 -2 6 1 29.69 1.86 3.0085 -2 4 2 29.85 19.78 2.9935 -3 3 1 29.90 5.82 2.9879 -1 7 1 31.31 3.82 2.8566 1 5 1 31.39 13.44 2.8496 -3 3 2 31.83 29.64 2.8117 0 0 2 32.60 9.69 2.7464 2 6 0 32.78 12.31 2.7319 0 2 2 32.80 2.43 2.7308 -1 5 2 33.73 6.14 2.6575 -3 5 1 34.54 1.99 2.5969 3 1 0 34.94 12.53 2.5680 0 8 1 35.01 4.26 2.5630 2 0 1 35.12 3.50 2.5553 -3 5 2 35.51 1.00 2.5278 0 4 2 36.06 16.27 2.4909 -2 8 1 36.30 4.75 2.4747 3 3 0 36.45 9.75 2.4648 -4 0 2 36.79 1.51 2.4430 1 7 1 36.86 2.81 2.4385 1 9 0 37.29 3.04 2.4111 -1 9 1 37.30 1.72 2.4105 -4 2 2 38.08 1.15 2.3629 -1 7 2 38.27 3.65 2.3517 -4 0 1 38.43 10.87 2.3425 2 4 1 38.52 2.00 2.3373 -2 0 3 38.74 1.22 2.3244 2 8 0 38.90 2.11 2.3149 -3 7 1 39.62 8.65 2.2746 3 5 0 39.70 5.23 2.2704 0 6 2 40.12 4.58 2.2476 -3 3 3 40.35 1.23 2.2351 1 1 2 41.46 1.45 2.1779 -4 4 1 41.69 9.94 2.1665 -2 4 3 41.91 1.02 2.1558 1 3 2 42.34 1.37 2.1347 -1 1 3 42.37 6.97 2.1332 2 6 1 43.19 11.52 2.0945 -3 5 3 43.27 1.25 2.0911 -2 10 1 43.61 4.72 2.0756 -4 6 2 43.83 1.67 2.0653 -1 3 3 44.21 2.43 2.0485 3 7 0 44.54 1.44 2.0343 -4 4 3 45.02 1.99 2.0137 -3 9 1 45.18 4.57 2.0067 -4 6 1 45.40 5.32 1.9978 -2 6 3 45.59 3.29 1.9897 2 10 0 46.12 1.67 1.9681 -3 9 2 47.02 2.01 1.9325 4 2 0 47.04 2.65 1.9316 -2 10 2 47.23 11.86 1.9243 0 12 0 47.44 5.73 1.9165 2 8 1 47.45 6.02 1.9162 -5 3 2 47.50 4.05 1.9140 -3 7 3 47.99 3.33 1.8959 3 3 1 48.07 2.57 1.8927 -4 6 3 48.57 1.56 1.8745 0 0 3 49.20 2.41 1.8519 -5 3 3 49.25 1.28 1.8502 0 2 3 49.80 2.33 1.8309 3 9 0 50.07 1.43 1.8217 -5 1 1 50.16 3.65 1.8186 -5 5 2 50.18 1.63 1.8180 1 11 1 50.19 2.13 1.8177 2 0 2 50.23 4.86 1.8165 -2 8 3 50.68 5.80 1.8012 3 5 1 50.85 2.38 1.7956 2 2 2 51.19 3.52 1.7845 0 10 2 51.20 2.03 1.7842 -1 11 2 51.24 6.30 1.7828 0 4 3 51.39 2.19 1.7780 -5 3 1 51.85 1.89 1.7634 -5 5 3 51.85 3.41 1.7633 -3 11 1 52.38 1.14 1.7466 4 6 0 52.52 1.66 1.7423 -4 2 4 52.80 2.60 1.7338 2 4 2 52.83 3.35 1.7330 -3 9 3 52.85 1.96 1.7324 -3 11 2 53.01 5.89 1.7274 2 12 0 53.09 3.11 1.7252 -3 3 4 54.05 1.86 1.6967 -5 7 2 54.17 1.33 1.6930 -2 0 4 54.31 5.57 1.6890 -2 12 2 54.43 1.94 1.6857 -4 4 4 54.45 1.70 1.6852 0 6 3 54.54 2.32 1.6826 3 7 1 54.80 1.71 1.6751 -2 2 4 55.03 1.89 1.6687 -5 1 4 55.60 2.65 1.6529 -3 5 4 55.65 1.99 1.6516 -5 7 3 55.73 1.56 1.6494 0 14 0 55.96 4.69 1.6432 -6 0 3 56.27 3.76 1.6349 -5 3 4 56.66 2.55 1.6247 -6 0 2 56.66 1.03 1.6246 -2 4 4 57.67 1.21 1.5985 -5 7 1 58.09 5.88 1.5880 0 12 2 58.73 2.50 1.5721 0 8 3 58.95 3.50 1.5668 -5 9 2 59.04 1.22 1.5645 5 1 0 59.20 1.06 1.5608 4 2 1 59.42 2.05 1.5556 3 9 1 60.13 1.64 1.5389 2 12 1 60.23 3.43 1.5365 5 3 0 60.47 1.63 1.5310 -5 9 3 60.97 1.87 1.5197 4 4 1 61.09 1.49 1.5168 -4 12 2 62.77 1.08 1.4802 3 3 2 63.89 1.30 1.4571 -3 9 4 65.33 1.89 1.4283 2 10 2 65.62 1.04 1.4227 0 14 2 66.51 2.77 1.4058 0 0 4 66.75 1.06 1.4014 -1 15 2 66.94 1.15 1.3979 0 16 1 67.30 2.01 1.3912 -3 15 1 67.54 1.18 1.3869 -5 3 5 68.02 1.14 1.3783 -5 11 1 68.15 1.73 1.3759 -3 15 2 68.75 1.49 1.3654 -2 10 4 71.38 1.42 1.3214 2 12 2 72.18 1.75 1.3088 2 6 3 72.20 1.14 1.3084 -5 11 4 76.10 1.29 1.2508 0 18 1 76.54 1.23 1.2447 -2 6 5 76.77 1.01 1.2415 -2 18 1 85.55 1.84 1.1352 0 12 4 85.77 1.55 1.1329 -5 15 4 86.59 1.21 1.1242 -2 20 1 89.14 1.40 1.0985 5 15 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.