Peretaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060459 Menchetti S, Sabelli C American Mineralogist 65 (1980) 940-946 Peretaite, CaSb4O4(OH)2(SO4)2*2H2O: Its atomic arrangement and twinning CELL PARAMETERS: 24.6200 5.5930 10.1800 90.000 95.890 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Sb 0.29249 0.50504 0.51525 1.000 0.766 Sb 0.31537 0.05196 0.26706 1.000 0.678 Ca 0.50000 0.18560 0.25000 1.000 0.886 S 0.42010 -0.01630 0.51840 1.000 0.900 O 0.36000 0.00490 0.52760 1.000 1.954 O 0.42960 0.04630 0.38290 1.000 1.547 O 0.45110 0.13910 0.61590 1.000 1.725 O 0.43780 -0.26350 0.54870 1.000 1.542 O 0.44460 0.52060 0.30430 1.000 1.298 O 0.26090 0.17780 0.38710 1.000 0.586 O 0.26250 0.17870 0.11460 1.000 0.537 O 0.33940 0.38600 0.26670 1.000 1.071 H 0.45000 0.60000 0.21000 1.000 4.000 H 0.45000 0.66000 0.38000 1.000 4.000 H 0.38200 0.42000 0.28500 1.000 4.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 22 +/- 5 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 100.4774547 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.22 100.00 12.2450 2 0 0 14.47 6.01 6.1225 4 0 0 16.26 8.17 5.4526 1 1 0 18.30 2.65 4.8473 -1 1 1 18.66 2.01 4.7557 1 1 1 20.69 1.09 4.2937 -3 1 1 21.62 2.08 4.1097 3 1 1 24.15 1.50 3.6848 5 1 0 24.26 2.19 3.6687 1 1 2 25.07 3.49 3.5519 -5 1 1 25.35 10.70 3.5133 -3 1 2 26.37 1.54 3.3798 5 1 1 26.61 8.62 3.3501 -6 0 2 26.89 23.27 3.3159 3 1 2 28.85 32.94 3.0952 -5 1 2 29.17 10.22 3.0613 8 0 0 29.49 4.97 3.0294 6 0 2 30.13 1.28 2.9661 7 1 0 31.10 22.92 2.8756 5 1 2 31.49 1.18 2.8411 1 1 3 32.00 10.65 2.7965 0 2 0 32.85 6.77 2.7263 2 2 0 33.24 2.55 2.6956 0 2 1 33.66 5.61 2.6623 -7 1 2 33.85 1.21 2.6478 -2 2 1 35.46 8.09 2.5316 0 0 4 35.46 7.59 2.5312 -2 0 4 36.41 2.45 2.4674 7 1 2 36.70 1.43 2.4490 10 0 0 36.73 3.63 2.4469 9 1 0 38.94 1.17 2.3129 -4 2 2 39.39 2.39 2.2873 -9 1 2 43.76 3.23 2.0685 11 1 0 43.85 6.18 2.0647 8 2 0 43.98 3.84 2.0588 6 0 4 44.01 1.55 2.0573 -8 0 4 48.51 5.65 1.8768 0 2 4 48.51 6.65 1.8766 -2 2 4 48.99 1.87 1.8594 8 0 4 49.03 3.11 1.8580 -10 0 4 49.14 1.52 1.8540 11 1 2 49.32 1.16 1.8478 7 1 4 49.47 2.36 1.8424 10 2 0 49.70 1.19 1.8343 2 2 4 49.72 1.07 1.8339 -4 2 4 49.86 1.38 1.8289 12 0 2 50.84 1.67 1.7961 -3 3 1 52.52 1.07 1.7424 5 3 0 52.68 2.18 1.7375 -13 1 2 53.15 1.76 1.7232 -3 3 2 53.65 1.89 1.7084 -14 0 2 53.99 2.68 1.6984 3 3 2 54.28 1.14 1.6899 10 2 2 54.51 1.03 1.6835 9 1 4 54.55 2.59 1.6823 -11 1 4 55.11 2.29 1.6664 -5 3 2 56.28 1.66 1.6346 13 1 2 56.48 2.39 1.6294 5 3 2 57.48 1.37 1.6034 14 0 2 57.53 1.38 1.6019 1 1 6 58.11 1.30 1.5874 -7 3 2 58.35 2.97 1.5813 -5 1 6 59.39 3.18 1.5562 3 1 6 59.72 1.71 1.5484 8 2 4 59.75 1.03 1.5476 -10 2 4 60.17 1.18 1.5380 9 3 0 60.73 2.09 1.5250 -7 1 6 62.25 1.50 1.4914 5 1 6 63.85 1.74 1.4579 -14 2 2 67.09 1.16 1.3951 17 1 0 67.32 1.90 1.3910 14 2 2 70.99 1.00 1.3278 -16 2 2 75.73 1.95 1.2560 19 1 0 78.16 1.29 1.2229 3 3 6 82.19 1.02 1.1728 -19 1 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.