Bazhenovite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130224 Bindi L, Bonazzi P, Dei L, Zoppi A American Mineralogist 90 (2005) 1556-1562 Does the bazhenovite structure really contain a thiosulfate group? A structural and spectroscopic study of a sample from the type locality Sample: Chelyabinsk coal basin, South Urals, Russia _database_code_amcsd 0003932 CELL PARAMETERS: 8.4610 17.5200 8.2800 90.000 119.190 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.25480 0.24760 0.37060 1.000 2.061 Ca 0.75420 0.24750 0.62010 1.000 2.203 O 0.13030 0.31860 0.06410 1.000 2.763 O 0.37390 0.32070 0.67300 1.000 2.132 O 0.75120 0.31530 0.86650 1.000 2.606 O 0.51050 0.32310 0.39830 1.000 2.527 O 0.00070 0.17450 0.14380 1.000 2.132 O 0.50630 0.17220 0.59430 1.000 2.132 O -0.00360 0.32490 0.33930 1.000 2.842 Ow 0.35000 0.49600 0.81600 0.600 5.527 Ow 0.31200 0.47300 0.65800 0.400 7.027 S 0.81100 0.50400 0.89700 0.440 3.948 S 0.76100 0.50200 0.78600 0.440 3.869 S 0.90400 0.50000 0.67200 0.340 7.185 S -0.00600 0.49800 0.19900 0.510 7.264 S 0.58000 0.49900 0.65300 0.230 6.159 S 0.43800 0.49400 0.52000 0.230 3.948 H 0.00400 0.31200 0.00400 1.000 1.000 H 0.17300 0.36800 0.10800 1.000 1.000 H 0.50000 0.32000 0.74500 1.000 1.000 H 0.77000 0.36700 0.85300 1.000 1.000 H 0.49900 0.38300 0.40700 1.000 1.000 H 0.50800 0.32500 0.24700 1.000 1.000 H -0.04000 0.37700 0.64900 1.000 1.000 H -0.00200 0.32500 0.49100 1.000 1.000 H 0.28800 0.49700 0.87500 0.600 1.000 H 0.35100 0.53100 0.72900 0.600 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 16 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 7.014410130 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.10 100.00 8.7600 0 2 0 11.98 1.42 7.3865 1 0 0 13.27 23.20 6.6732 -1 1 1 15.69 1.15 5.6470 1 2 0 19.55 7.81 4.5399 -1 3 1 20.27 66.76 4.3800 0 4 0 21.46 8.31 4.1400 -1 0 2 23.77 12.82 3.7430 -1 2 2 24.10 2.15 3.6933 2 0 0 24.63 2.30 3.6142 0 0 2 26.01 1.54 3.4252 -2 3 1 26.19 8.41 3.4032 2 2 0 26.68 3.69 3.3411 0 2 2 28.31 2.78 3.1521 -1 5 1 29.69 22.39 3.0087 -1 4 2 30.62 13.72 2.9200 0 6 0 31.69 25.36 2.8235 2 4 0 32.11 1.67 2.7877 0 4 2 32.56 8.18 2.7498 2 1 1 32.60 2.15 2.7467 -3 1 1 33.43 2.59 2.6802 -2 1 3 33.78 3.59 2.6535 2 2 1 33.82 3.35 2.6508 -3 2 1 34.08 12.01 2.6311 1 2 2 34.13 21.89 2.6268 -3 2 2 34.60 3.43 2.5924 -1 2 3 34.62 2.30 2.5908 -2 2 3 35.76 3.55 2.5109 -3 3 1 36.51 2.09 2.4612 -1 3 3 36.53 4.63 2.4598 -2 3 3 36.86 1.04 2.4382 3 1 0 37.70 12.78 2.3862 -1 6 2 38.31 2.60 2.3498 2 4 1 38.34 2.38 2.3478 -3 4 1 38.57 5.83 2.3342 1 4 2 38.62 2.45 2.3311 -3 4 2 38.82 1.57 2.3199 -3 2 3 39.04 2.92 2.3070 -1 4 3 39.06 1.88 2.3059 -2 4 3 39.34 17.99 2.2906 2 6 0 40.50 2.98 2.2274 0 3 3 40.56 1.31 2.2244 -3 3 3 41.22 1.47 2.1900 0 8 0 41.42 5.01 2.1799 2 5 1 41.45 1.79 2.1784 -3 5 1 42.13 2.63 2.1448 -2 5 3 42.89 1.38 2.1086 -3 4 3 43.73 3.13 2.0700 -2 0 4 45.00 4.09 2.0145 -2 2 4 45.22 11.77 2.0052 1 6 2 45.27 13.82 2.0033 -3 6 2 46.94 8.08 1.9358 -1 8 2 48.32 7.37 1.8837 2 8 0 48.65 4.49 1.8715 -2 4 4 49.35 4.74 1.8466 4 0 0 50.50 4.88 1.8071 0 0 4 50.51 4.30 1.8069 4 2 0 50.59 3.25 1.8043 -4 0 4 51.64 5.17 1.7699 0 2 4 51.73 5.84 1.7672 -4 2 4 53.42 2.80 1.7152 1 8 2 53.46 1.46 1.7140 -3 8 2 53.88 1.88 1.7016 4 4 0 54.32 2.04 1.6887 -2 6 4 54.36 1.84 1.6876 3 0 2 54.44 1.91 1.6853 -5 0 2 54.97 1.40 1.6705 0 4 4 55.45 3.33 1.6571 3 2 2 55.53 2.58 1.6550 -5 2 2 57.08 2.25 1.6135 -1 10 2 58.29 1.22 1.5829 2 10 0 58.62 1.10 1.5748 3 4 2 58.70 1.24 1.5729 -5 4 2 61.66 1.17 1.5043 -2 8 4 62.84 1.97 1.4789 1 10 2 62.87 2.39 1.4781 -3 10 2 63.74 3.03 1.4600 0 12 0 71.75 1.03 1.3156 2 4 4 76.32 1.83 1.2477 -3 6 6 76.36 1.14 1.2471 2 6 4 76.50 1.36 1.2453 -6 6 4 82.65 1.02 1.1675 -3 8 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.