Kobyashevite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R160001 Pekov I V, Zubkova N V, Yapaskurt V O, Belakovskiy D I, Chukanov N V, Kasatkin A V, Kuznetsov A M, Pushcharovsky D Y Mineralogy and Petrology 107 (2013) 201-210 Kobyashevite, Cu5(SO4)2(OH)6*4H2O, a new devilline-group mineral from the Vishnevye Mountains, South Urals, Russia Locality: Kapitalnaya mine, South Urals, Russia _database_code_amcsd 0020496 CELL PARAMETERS: 6.0802 11.0850 5.5110 102.850 92.360 92.590 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00000 0.00000 0.00000 1.000 1.161 Cu 0.50000 0.00000 0.00000 1.000 1.208 Cu 0.75095 -0.00256 0.50483 1.000 1.089 Cu 0.50000 0.50000 0.00000 1.000 2.416 S 0.82222 0.27673 0.28630 1.000 1.405 O 0.73500 -0.09110 0.83620 1.000 1.169 H 0.71300 -0.17100 0.83800 1.000 1.105 O 0.50300 0.08290 0.70970 1.000 1.184 H 0.51200 0.16600 0.74400 1.000 1.105 O 0.00890 0.07910 0.71080 1.000 1.050 H -0.00900 0.15990 0.75800 1.000 1.105 O 0.76730 0.14210 0.24720 1.000 1.326 O 0.96750 0.29700 0.09280 1.000 2.187 O 0.61840 0.34220 0.27540 1.000 2.471 O 0.93870 0.32130 0.53250 1.000 2.163 O 0.22810 0.49310 0.15090 1.000 2.763 H 0.13900 0.42400 0.12200 1.000 2.053 H 0.16500 0.55500 0.25200 1.000 7.106 O 0.39100 0.36240 0.70860 1.000 1.958 H 0.24900 0.36500 0.66300 1.000 4.106 H 0.48800 0.39000 0.61300 1.000 7.106 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 9 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 39.78052807 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.19 100.00 10.7906 0 1 0 16.43 45.44 5.3953 0 2 0 16.52 1.62 5.3655 0 0 1 17.17 11.36 5.1658 1 1 0 20.07 8.56 4.4244 0 1 1 20.56 2.11 4.3207 0 -2 1 21.42 2.45 4.1478 -1 2 0 21.53 5.69 4.1280 -1 0 1 21.99 2.26 4.0418 -1 -1 1 22.54 3.56 3.9445 1 -1 1 22.66 6.42 3.9240 1 2 0 24.75 17.62 3.5969 0 3 0 25.28 8.36 3.5230 1 -2 1 25.92 2.82 3.4378 0 2 1 26.55 9.22 3.3568 0 -3 1 28.13 5.16 3.1724 -1 3 0 30.16 2.07 2.9630 -2 1 0 30.18 1.42 2.9612 1 -3 1 30.77 3.25 2.9058 1 2 1 32.53 4.75 2.7523 0 -1 2 33.16 8.48 2.7018 -2 0 1 33.21 7.58 2.6976 0 4 0 33.40 1.76 2.6828 0 0 2 33.67 1.09 2.6621 0 -4 1 33.81 12.22 2.6514 0 -2 2 34.42 2.37 2.6052 2 -1 1 34.73 7.20 2.5827 2 0 1 34.74 6.39 2.5826 -2 1 1 36.15 1.15 2.4850 2 -2 1 36.23 4.71 2.4796 -2 -2 1 36.38 1.32 2.4697 1 -1 2 37.03 5.85 2.4277 0 -3 2 37.03 7.85 2.4276 2 1 1 37.16 1.53 2.4194 1 3 1 38.19 10.60 2.3567 -2 2 1 40.46 1.77 2.2292 -2 -3 1 40.79 5.26 2.2122 0 2 2 41.03 7.25 2.2000 2 2 1 41.81 9.51 2.1603 0 -4 2 43.13 4.69 2.0973 -2 3 1 44.64 5.43 2.0301 2 -4 1 46.01 1.65 1.9726 -2 -4 1 46.36 2.78 1.9584 2 3 1 47.79 2.49 1.9033 0 -5 2 49.22 3.73 1.8512 -2 4 1 50.77 2.69 1.7984 0 6 0 52.57 1.49 1.7409 -2 -5 1 52.75 4.89 1.7355 2 4 1 53.29 2.30 1.7189 0 4 2 54.69 2.76 1.6784 0 -6 2 56.21 1.62 1.6364 -2 5 1 57.61 2.21 1.5999 -2 -1 3 57.73 1.42 1.5970 2 -6 1 58.09 2.85 1.5880 -2 -2 3 58.52 2.29 1.5773 -2 0 3 59.95 2.70 1.5429 -2 -6 1 60.08 3.33 1.5399 2 -2 3 60.16 1.24 1.5382 2 -1 3 60.83 1.09 1.5227 0 5 2 61.11 2.18 1.5164 4 0 0 61.25 1.43 1.5133 -4 1 0 61.57 1.69 1.5063 2 0 3 62.71 2.19 1.4815 -4 2 0 63.04 1.71 1.4746 -2 -4 3 63.98 1.27 1.4551 -2 6 1 64.27 1.38 1.4494 -2 2 3 64.78 1.25 1.4391 4 2 0 65.51 1.67 1.4249 2 -7 1 68.17 1.18 1.3756 2 2 3 69.11 1.18 1.3592 0 6 2 70.16 1.31 1.3414 0 0 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.