Paulingite-Ca Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120023 Lengauer C L, Giester G, Tillmanns E Mineralogical Magazine 61 (1997) 591-606 Mineralogical characterization of paulingite from Vinaricka Hora, Czech Republic Locality: Vinaricka Hora, Czech Republic _database_code_amcsd 0014528 CELL PARAMETERS: 35.1340 35.1340 35.1340 90.000 90.000 90.000 SPACE GROUP: Im3m ATOM X Y Z OCCUPANCY ISO(B) Si 0.31415 0.25000 0.18585 0.730 1.216 Al 0.31415 0.25000 0.18585 0.270 1.216 Si 0.40239 0.25000 0.09761 0.730 1.326 Al 0.40239 0.25000 0.09761 0.270 1.326 Si 0.31326 0.24994 0.09777 0.730 1.295 Al 0.31326 0.24994 0.09777 0.270 1.295 Si 0.45599 0.10747 0.04451 0.730 1.437 Al 0.45599 0.10747 0.04451 0.270 1.437 Si 0.40182 0.17831 0.04459 0.730 1.382 Al 0.40182 0.17831 0.04459 0.270 1.382 Si 0.31241 0.17825 0.04496 0.730 1.295 Al 0.31241 0.17825 0.04496 0.270 1.295 Si 0.25946 0.10767 0.04451 0.730 1.176 Al 0.25946 0.10767 0.04451 0.270 1.176 Si 0.17112 0.10769 0.04405 0.730 1.326 Al 0.17112 0.10769 0.04405 0.270 1.326 O 0.16340 0.09380 0.00000 1.000 2.290 O 0.26830 0.09690 0.00000 1.000 2.053 O 0.30310 0.18780 0.00000 1.000 1.974 O 0.40870 0.18980 0.00000 1.000 3.000 O 0.44900 0.09620 0.00000 1.000 2.763 O 0.44930 0.37860 0.00000 1.000 2.369 O 0.07160 0.07160 0.16130 1.000 2.527 O 0.43030 0.43030 0.23150 1.000 2.606 O 0.14390 0.14390 0.05470 1.000 2.290 O 0.28600 0.28600 0.19610 1.000 2.685 O 0.28790 0.28790 0.08880 1.000 2.842 O 0.43020 0.43020 0.05360 1.000 2.921 O 0.21530 0.12230 0.04980 1.000 2.132 O 0.28780 0.14130 0.05920 1.000 2.685 O 0.35730 0.16810 0.05280 1.000 2.606 O 0.42680 0.14110 0.05720 1.000 3.158 O 0.29970 0.21630 0.06850 1.000 2.685 O 0.41560 0.21410 0.07060 1.000 2.685 O 0.35750 0.26170 0.09020 1.000 2.448 O 0.30750 0.23550 0.14170 1.000 2.053 Ca 0.17896 0.17896 0.17896 1.000 2.992 Ba 0.25711 0.25711 0.00000 0.750 3.900 K 0.39865 0.39865 0.14379 0.750 3.932 Ca 0.39865 0.39865 0.14379 0.146 3.932 Ba 0.39865 0.39865 0.14379 0.104 3.932 Ca 0.41910 0.28740 0.00000 0.188 11.844 Ca 0.17500 0.00000 0.00000 0.750 11.844 Na 0.25700 0.00000 0.00000 0.104 11.844 Wa 0.14080 0.14080 0.14080 1.000 6.790 Wa 0.21760 0.21760 0.21760 1.000 6.948 Wa 0.20820 0.20820 0.05000 1.000 5.606 Wa 0.35000 0.35000 0.19680 1.000 6.080 Wa 0.35180 0.35180 0.09190 0.750 5.922 Wa 0.21560 0.21560 0.13240 0.500 7.659 Wa 0.14330 0.14330 0.22260 0.500 7.185 Wa 0.33690 0.27370 0.00000 0.750 6.711 Wa 0.41000 0.00000 0.00000 0.250 15.002 Wa 0.46400 0.43300 0.14300 0.250 15.002 Wa 0.45500 0.00000 0.00000 0.500 15.002 Wa 0.31100 0.03000 0.00000 0.292 15.002 Wa 0.06130 0.06130 0.06130 0.250 8.606 Wa 0.02700 0.02700 0.12240 0.104 8.606 Wa 0.03020 0.03020 0.00000 0.125 8.606 Wa 0.29920 0.50000 0.00000 0.333 8.606 Wa 0.35920 0.35920 0.00000 0.417 8.606 Wa 0.45530 0.24650 0.02040 0.396 8.606 Wa 0.45440 0.28450 0.00000 0.354 8.606 Wa 0.32480 0.38560 0.02890 0.156 8.606 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 32 +/- 32 +/- 32 MAX. ABS. INTENSITY / VOLUME**2: 5.609968060 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.03 30.61 17.5670 2 0 0 6.16 2.68 14.3434 2 1 1 7.12 32.40 12.4217 2 2 0 7.96 4.62 11.1103 3 1 0 8.72 5.65 10.1423 2 2 2 9.42 3.47 9.3900 3 2 1 10.68 99.97 8.2812 3 3 0 11.26 9.25 7.8562 4 2 0 11.81 2.69 7.4906 3 3 2 12.34 1.89 7.1717 4 2 2 12.85 3.05 6.8903 5 1 0 12.85 56.42 6.8903 4 3 1 13.81 2.21 6.4146 5 2 1 15.13 1.78 5.8557 4 4 2 15.13 21.78 5.8557 6 0 0 15.55 9.42 5.6995 6 1 1 15.55 20.48 5.6995 5 3 2 16.35 10.47 5.4213 5 4 1 16.74 14.56 5.2966 6 2 2 17.12 2.03 5.1802 6 3 1 17.85 19.88 4.9687 7 1 0 18.56 43.53 4.7811 6 3 3 18.90 13.73 4.6950 6 4 2 19.24 2.11 4.6133 7 3 0 20.22 7.87 4.3917 8 0 0 20.54 3.17 4.3247 5 5 4 20.85 3.04 4.2606 8 2 0 20.85 9.73 4.2606 6 4 4 21.16 3.23 4.1993 6 5 3 21.46 1.30 4.1406 8 2 2 21.76 7.12 4.0842 7 4 3 22.06 1.83 4.0301 6 6 2 22.64 4.34 3.9281 8 4 0 22.92 2.95 3.8799 9 1 0 22.92 12.37 3.8799 8 3 3 23.48 3.09 3.7886 6 5 5 24.03 6.25 3.7034 9 3 0 24.03 1.89 3.7034 8 5 1 24.03 1.21 3.7034 7 5 4 24.57 9.77 3.6238 9 3 2 24.83 38.90 3.5858 8 4 4 25.09 2.75 3.5491 8 5 3 25.86 4.36 3.4452 10 2 0 26.36 3.12 3.3808 6 6 6 26.61 31.91 3.3499 10 3 1 26.61 1.55 3.3499 9 5 2 27.34 30.19 3.2621 10 4 0 27.58 2.69 3.2343 9 6 1 28.05 6.76 3.1809 9 5 4 28.52 7.46 3.1300 11 2 1 28.52 25.07 3.1300 10 5 1 28.52 2.56 3.1300 9 6 3 28.75 2.53 3.1054 8 8 0 28.98 63.06 3.0815 11 3 0 28.98 1.96 3.0815 9 7 0 29.43 1.28 3.0351 10 5 3 29.87 20.76 2.9908 11 4 1 30.10 29.12 2.9694 10 6 2 30.75 1.97 2.9077 11 5 0 30.75 1.31 2.9077 9 7 4 31.18 5.50 2.8687 11 5 2 31.39 1.73 2.8497 10 6 4 31.60 1.79 2.8312 12 3 1 31.60 1.07 2.8312 9 8 3 32.02 2.48 2.7951 10 7 3 32.23 1.81 2.7776 12 4 0 32.64 2.97 2.7435 12 4 2 32.84 20.82 2.7269 11 6 3 33.05 2.26 2.7106 10 8 2 33.45 1.25 2.6789 10 6 6 33.85 1.54 2.6483 12 4 4 34.04 2.82 2.6334 12 5 3 34.04 7.63 2.6334 9 9 4 34.24 32.19 2.6187 10 8 4 34.44 1.32 2.6043 10 9 1 34.83 10.85 2.5761 11 7 4 35.21 1.79 2.5489 10 9 3 35.59 6.78 2.5225 11 8 3 35.59 2.98 2.5225 13 4 3 35.78 2.50 2.5096 14 0 0 35.97 2.03 2.4969 14 1 1 35.97 1.08 2.4969 13 5 2 36.16 1.64 2.4843 14 2 0 36.16 4.01 2.4843 10 10 0 36.53 1.48 2.4599 14 2 2 36.53 2.69 2.4599 10 10 2 36.71 1.07 2.4479 11 9 2 36.71 1.61 2.4479 10 9 5 37.63 1.03 2.3906 14 4 2 38.17 1.26 2.3580 14 5 1 38.34 1.57 2.3475 12 8 4 38.87 3.07 2.3167 14 5 3 39.05 2.52 2.3067 14 6 0 39.22 1.41 2.2968 13 7 4 39.40 4.39 2.2870 14 6 2 39.92 5.48 2.2585 11 11 0 40.26 1.17 2.2401 14 7 1 42.10 2.35 2.1462 14 6 6 42.92 1.70 2.1072 11 11 6 43.72 2.00 2.0703 12 12 0 43.88 1.18 2.0631 13 11 0 43.88 2.33 2.0631 12 11 5 44.20 5.41 2.0491 14 7 7 44.52 1.10 2.0353 17 3 0 44.67 1.30 2.0285 14 10 2 44.99 2.75 2.0151 12 12 4 45.14 4.59 2.0085 13 11 4 45.61 2.78 1.9891 14 10 4 46.07 1.03 1.9702 14 11 1 46.37 1.46 1.9579 13 12 3 46.68 2.28 1.9459 14 11 3 47.43 1.03 1.9167 16 8 4 48.47 1.20 1.8780 17 6 5 49.35 1.63 1.8466 19 1 0 50.36 1.25 1.8119 18 6 4 50.50 1.06 1.8071 19 4 1 51.36 2.47 1.7791 13 11 10 51.50 16.64 1.7745 14 14 0 51.78 5.35 1.7655 14 10 10 52.06 7.10 1.7567 20 0 0 52.34 1.08 1.7480 20 2 0 53.31 2.11 1.7185 20 3 3 54.67 3.87 1.6788 14 11 11 54.94 4.33 1.6712 21 1 0 55.21 2.57 1.6636 15 11 10 55.88 2.94 1.6453 14 14 8 56.15 2.26 1.6381 18 10 6 56.28 2.12 1.6346 19 10 1 56.55 1.43 1.6276 21 4 3 57.60 1.11 1.6003 19 11 0 57.73 2.30 1.5970 22 0 0 58.12 1.12 1.5872 15 12 11 58.12 2.60 1.5872 21 7 0 59.66 1.27 1.5497 19 12 3 60.68 5.33 1.5261 20 11 3 61.06 1.18 1.5176 18 14 4 61.94 3.39 1.4981 21 10 3 63.68 2.17 1.4614 21 11 4 64.78 2.14 1.4391 20 14 0 65.02 2.50 1.4343 22 10 4 66.23 1.78 1.4110 18 14 10 67.32 2.89 1.3910 21 14 1 68.39 2.70 1.3718 24 8 4 68.74 2.34 1.3655 21 11 10 69.22 1.82 1.3573 25 6 3 69.57 1.35 1.3513 24 10 0 69.81 2.63 1.3473 22 14 0 70.04 2.01 1.3434 22 10 10 70.86 1.19 1.3298 24 11 1 71.56 1.76 1.3186 23 10 9 73.18 1.17 1.2933 24 9 9 73.30 5.29 1.2916 24 10 8 73.64 1.05 1.2863 25 11 0 73.64 2.11 1.2863 24 11 7 75.24 1.30 1.2629 25 10 7 75.70 2.01 1.2564 25 11 6 75.81 1.07 1.2548 28 0 0 78.42 1.10 1.2195 25 14 3 78.64 1.05 1.2166 28 7 1 81.00 1.05 1.1871 22 14 14 81.33 1.58 1.1830 20 19 11 84.89 1.07 1.1423 21 21 8 86.77 1.04 1.1223 28 14 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.