Wermlandite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the single crystal data of R100052 Rius J, Allmann R Zeitschrift fur Kristallographie 168 (1984) 133-144 The superstructure of the double layer mineral wermlandite [Mg7(Al0.57,Fe3+0.43)2(OH)18]2+[(Ca0.6,Mg0.4)(SO4)2(H2O)12]2- Locality: Langban, Warmland, Sweden _database_code_amcsd 0010871 CELL PARAMETERS: 9.3110 9.3110 22.5970 90.000 90.000 120.000 SPACE GROUP: P-3c1 ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.00000 0.25000 1.000 0.712 Mg 0.33190 0.00000 0.25000 1.000 0.820 Mg 0.66720 0.00000 0.25000 1.000 0.819 Al 0.66667 0.33333 0.24790 0.570 1.393 Fe 0.66667 0.33333 0.24790 0.430 1.393 Ca 0.00000 0.00000 0.00000 0.600 4.238 Mg 0.00000 0.00000 0.00000 0.400 4.238 S 0.33333 0.66667 0.05710 1.000 2.602 Oh 0.11380 0.22270 0.20460 1.000 1.431 Oh 0.11820 0.55970 0.20620 1.000 1.461 Oh 0.45040 0.22720 0.20410 1.000 1.368 Ow 0.42620 0.31010 0.08150 1.000 4.598 Ow 0.18400 -0.01300 0.05000 0.400 5.091 Ow 0.18300 -0.00800 0.06600 0.600 4.570 O 0.46320 0.63730 0.08000 1.000 6.512 O 0.66667 0.33333 0.00490 1.000 2.722 H 0.11900 0.20900 0.16300 1.000 2.000 H 0.14400 0.56400 0.16500 1.000 1.100 H 0.45200 0.23400 0.16600 1.000 1.100 H 0.44200 0.40500 0.09000 1.000 10.000 H 0.50700 0.31800 0.05500 1.000 10.000 H 0.25100 -0.08700 0.06100 1.000 8.000 H 0.26500 0.09200 0.06600 1.000 10.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 20 MAX. ABS. INTENSITY / VOLUME**2: 9.931028159 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.82 100.00 11.2985 0 0 2 10.97 3.40 8.0636 1 0 0 13.49 11.42 6.5635 0 1 2 13.49 1.94 6.5635 1 0 2 15.69 67.16 5.6493 0 0 4 19.06 29.61 4.6555 1 1 0 19.18 9.05 4.6268 0 1 4 19.18 2.18 4.6268 1 0 4 20.63 10.52 4.3044 1 1 2 22.05 1.64 4.0318 2 0 0 23.43 3.29 3.7973 0 2 2 23.43 3.35 3.7973 2 0 2 23.62 34.20 3.7662 0 0 6 24.78 10.84 3.5927 1 1 4 26.11 4.82 3.4123 0 1 6 27.17 4.30 3.2817 0 2 4 27.17 2.99 3.2817 2 0 4 29.30 1.21 3.0477 2 1 0 29.58 2.01 3.0204 1 2 1 29.58 7.87 3.0204 2 1 1 30.38 1.45 2.9426 2 1 2 31.67 2.06 2.8252 1 2 3 31.67 2.70 2.8252 2 1 3 31.68 1.88 2.8246 0 0 8 32.53 1.32 2.7522 2 0 6 33.33 6.56 2.6879 3 0 0 33.41 2.45 2.6823 2 1 4 34.29 4.09 2.6149 0 3 2 34.29 11.61 2.6149 3 0 2 35.53 6.03 2.5269 1 2 5 37.04 1.03 2.4271 0 3 4 37.04 34.43 2.4271 3 0 4 37.98 2.01 2.3692 1 2 6 40.56 1.50 2.2240 2 2 3 40.71 1.90 2.2161 1 2 7 41.26 24.82 2.1878 3 0 6 41.98 2.49 2.1522 2 2 4 46.04 1.43 1.9712 0 2 10 46.65 2.66 1.9472 0 3 8 46.65 23.16 1.9472 3 0 8 50.26 1.82 1.8152 2 1 10 51.97 3.24 1.7596 4 1 0 52.64 1.44 1.7387 1 4 2 52.94 5.45 1.7297 0 3 10 52.94 7.16 1.7297 3 0 10 59.57 9.46 1.5518 3 3 0 59.98 5.43 1.5423 0 3 12 59.98 3.59 1.5423 3 0 12 60.19 9.98 1.5374 3 3 2 62.02 9.41 1.4964 3 3 4 65.00 1.23 1.4348 3 3 6 67.71 3.22 1.3837 0 3 14 70.01 1.40 1.3439 6 0 0 72.26 3.18 1.3074 0 6 4 75.04 2.91 1.2658 0 6 6 76.14 3.70 1.2502 0 3 16 78.88 1.77 1.2136 0 6 8 83.74 1.80 1.1551 0 6 10 89.62 1.24 1.0939 6 0 12 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.