Dickinsonite-(KMnNa) Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R160071 Camara F, Oberti R, Chopin C, Medenbach O American Mineralogist 91 (2006) 1249-1259 The arrojadite enigma: I. A new formula and a new model for the arrojadite structure Sample: Branchville, Connecticut, USA _database_code_amcsd 0004192 CELL PARAMETERS: 16.6252 10.0385 24.8021 90.000 105.472 90.000 SPACE GROUP: Cc ATOM X Y Z OCCUPANCY ISO(B) K 0.00420 0.51020 -0.23990 0.250 5.100 Na 0.00420 0.51020 -0.23990 0.250 5.100 K -0.05560 0.49310 -0.30340 0.250 3.600 Na -0.05560 0.49310 -0.30340 0.250 3.600 Na 0.13330 0.51140 0.12060 1.000 5.000 Na -0.00300 0.00140 0.00180 1.000 2.380 Ca -0.23370 0.21760 0.01930 0.510 1.120 Na -0.23370 0.21760 0.01930 0.420 1.120 Sr -0.23370 0.21760 0.01930 0.050 1.120 Pb -0.23370 0.21760 0.01930 0.010 1.120 Ba -0.23370 0.21760 0.01930 0.010 1.120 Na -0.12540 0.48860 -0.11950 0.200 1.960 Mn -0.29320 0.55810 -0.04200 0.600 3.180 Fe -0.29320 0.55810 -0.04200 0.200 3.180 Na -0.29320 0.55810 -0.04200 0.200 3.180 Na -0.02130 0.18020 0.23190 0.500 3.000 Na -0.00500 0.13000 0.26000 0.500 4.000 Na -0.51700 0.67990 -0.26400 0.300 2.000 Na -0.48300 0.65200 -0.22600 0.300 6.000 Mn -0.22910 0.88260 0.02180 0.700 0.730 Li -0.22910 0.88260 0.02180 0.300 0.730 Mn -0.29600 0.49210 -0.22740 0.700 1.280 Fe -0.29600 0.49210 -0.22740 0.300 1.280 Mn 0.28390 0.50290 0.23380 0.700 1.100 Fe 0.28390 0.50290 0.23380 0.300 1.100 Mn -0.11100 -0.01300 -0.13810 0.700 0.750 Fe -0.11100 -0.01300 -0.13810 0.300 0.750 Mn 0.10240 1.01050 0.14090 0.700 0.830 Fe 0.10240 1.01050 0.14090 0.300 0.830 Mn -0.02240 0.25030 0.09840 0.700 0.870 Fe -0.02240 0.25030 0.09840 0.300 0.870 Mn 0.02070 0.75290 -0.09410 0.700 0.970 Fe 0.02070 0.75290 -0.09410 0.300 0.970 Mn 0.02970 0.25140 -0.09690 0.700 0.730 Fe 0.02970 0.25140 -0.09690 0.300 0.730 Mn -0.03710 0.73950 0.10060 0.700 1.040 Fe -0.03710 0.73950 0.10060 0.300 1.040 Mn -0.20960 0.69480 0.14980 0.700 0.910 Fe -0.20960 0.69480 0.14980 0.300 0.910 Mn -0.29640 0.80120 -0.14630 0.700 1.190 Fe -0.29640 0.80120 -0.14630 0.300 1.190 Mn -0.28320 0.21080 -0.15250 0.700 0.900 Fe -0.28320 0.21080 -0.15250 0.300 0.900 Mn -0.22600 0.70130 -0.34030 0.700 1.180 Fe -0.22600 0.70130 -0.34030 0.300 1.180 Al -0.00430 0.49830 0.00170 1.000 0.540 P -0.11960 1.00720 0.13300 1.000 0.640 P -0.41750 0.50170 -0.15910 1.000 1.270 P -0.13370 0.46210 0.07720 1.000 0.770 P 0.12450 0.52980 -0.07530 1.000 0.660 P -0.12780 0.74780 -0.03630 1.000 0.640 P -0.37960 0.74720 0.03950 1.000 0.720 P -0.10720 0.23480 -0.04490 1.000 0.670 P 0.09980 0.76540 0.04860 1.000 0.730 P 0.12810 0.72070 0.21400 1.000 0.820 P -0.13210 0.27950 -0.20910 1.000 0.730 P 0.14320 0.29420 0.20730 1.000 0.890 P -0.14750 0.70430 -0.20180 1.000 0.890 O -0.47810 0.43840 -0.12970 1.000 1.410 O -0.03260 0.06080 0.13360 1.000 1.190 O -0.39050 0.63750 -0.13220 1.000 1.080 O -0.11360 0.85580 0.14130 1.000 1.290 O 0.35290 0.57490 0.18020 1.000 1.450 O -0.18320 1.03770 0.07750 1.000 1.270 O -0.46010 0.51350 -0.22140 1.000 5.300 O -0.34020 0.41990 -0.15490 1.000 4.400 O -0.05370 0.44350 0.05780 1.000 0.860 O 0.04650 0.55230 -0.05380 1.000 0.980 O -0.12620 0.59380 0.10780 1.000 1.150 O 0.11590 0.39900 -0.10660 1.000 1.070 O -0.13090 0.34140 0.11620 1.000 1.180 O -0.37690 0.14940 -0.11370 1.000 1.030 O -0.21280 0.45030 0.02980 1.000 1.590 O -0.29550 1.03190 -0.02780 1.000 1.300 O -0.08290 0.83410 -0.06940 1.000 1.080 O -0.41900 0.66360 0.07710 1.000 1.080 O -0.09840 0.60450 -0.03520 1.000 1.060 O 0.08960 0.39050 0.03740 1.000 0.980 O -0.11020 0.80630 0.02320 1.000 1.270 O -0.39870 0.68540 -0.01790 1.000 1.140 O -0.22280 0.75420 -0.06000 1.000 1.210 O -0.28410 0.75140 0.06450 1.000 1.090 O -0.05280 0.35760 -0.04650 1.000 0.810 O 0.04400 0.64160 0.04910 1.000 0.860 O -0.07070 0.13160 -0.07710 1.000 1.080 O 0.06150 0.86970 0.07940 1.000 1.010 O -0.09700 0.18780 0.01490 1.000 1.150 O 0.09880 0.81190 -0.00970 1.000 1.340 O -0.19880 0.26290 -0.07090 1.000 1.290 O 0.18950 0.73240 0.08080 1.000 1.430 O 0.04440 0.68250 0.17450 1.000 1.360 O -0.05040 0.32230 -0.16780 1.000 1.330 O 0.12860 0.31770 -0.22710 1.000 1.490 O -0.13300 0.32640 -0.26750 1.000 1.160 O 0.14270 0.87050 0.20970 1.000 1.790 O -0.13900 0.12710 -0.20810 1.000 1.350 O 0.19840 0.65130 0.19600 1.000 1.290 O -0.20490 0.34170 -0.19010 1.000 1.150 O 0.05840 0.33620 0.17060 1.000 1.810 O -0.06370 0.66220 -0.16280 1.000 1.280 O 0.15790 0.64860 -0.23460 1.000 2.500 O -0.15280 0.65280 -0.25990 1.000 2.600 O 0.14760 0.14160 0.20880 1.000 1.230 O -0.15380 0.85620 -0.20350 1.000 1.190 O 0.21290 0.34610 0.18200 1.000 1.590 O -0.21920 0.64850 -0.17980 1.000 1.620 O -0.23560 1.00060 -0.13370 0.970 1.210 F -0.23560 1.00060 -0.13370 0.030 1.210 O -0.27210 0.50080 0.13580 1.000 0.950 H -0.22800 0.98600 -0.10000 0.970 1.200 H -0.27300 0.47900 0.09400 1.000 1.200 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 9 +/- 21 MAX. ABS. INTENSITY / VOLUME**2: 9.287419105 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.40 4.46 11.9517 0 0 2 10.40 10.53 8.5068 1 1 0 10.53 1.27 8.3990 -1 1 1 11.04 3.00 8.0114 2 0 0 11.54 16.90 7.6676 -2 0 2 13.60 25.43 6.5087 1 1 2 14.82 10.02 5.9758 0 0 4 14.86 26.50 5.9598 2 0 2 15.96 15.28 5.5522 -2 0 4 16.88 1.16 5.2523 -1 1 4 17.67 23.27 5.0192 0 2 0 18.53 2.87 4.7879 -3 1 2 18.82 2.44 4.7151 3 1 0 19.18 4.35 4.6277 0 2 2 19.32 9.97 4.5935 1 1 4 19.49 1.34 4.5551 -3 1 3 20.92 1.35 4.2469 0 2 3 21.16 4.00 4.1995 -2 2 2 21.43 4.56 4.1459 -4 0 2 21.73 1.58 4.0889 2 2 1 23.14 1.35 3.8434 0 2 4 23.28 4.61 3.8217 -1 1 6 23.90 1.59 3.7233 -2 2 4 25.65 1.51 3.4729 -3 1 6 25.74 3.09 3.4617 0 2 5 25.99 1.55 3.4280 -2 2 5 26.01 19.71 3.4263 1 1 6 26.70 7.32 3.3389 3 1 4 27.23 6.47 3.2755 1 3 0 27.41 1.87 3.2543 2 2 4 27.54 31.21 3.2393 2 0 6 27.69 2.89 3.2216 1 3 1 27.85 14.40 3.2039 -1 3 2 28.37 1.82 3.1458 -4 2 3 28.43 5.35 3.1391 -3 1 7 28.44 1.24 3.1378 -2 2 6 28.51 1.44 3.1309 4 2 0 28.52 2.44 3.1298 -5 1 1 28.61 1.92 3.1204 0 2 6 28.65 3.80 3.1160 1 3 2 29.27 9.93 3.0508 -5 1 4 29.31 100.00 3.0467 -4 2 4 30.27 5.80 2.9529 -1 1 8 30.40 1.21 2.9407 -1 3 4 30.48 2.58 2.9332 -5 1 5 31.00 2.12 2.8848 4 2 2 31.37 27.06 2.8512 -3 3 2 31.45 6.44 2.8449 -3 1 8 31.55 12.42 2.8356 3 3 0 31.69 2.12 2.8233 0 2 7 31.86 11.46 2.8085 1 3 4 32.09 19.09 2.7894 -5 1 6 32.25 18.76 2.7761 -4 0 8 32.31 1.82 2.7703 3 3 1 32.34 20.20 2.7681 -6 0 2 32.48 2.52 2.7567 -4 2 6 32.67 3.61 2.7414 3 1 6 32.88 1.48 2.7237 -6 0 4 32.91 92.95 2.7217 2 2 6 32.99 2.56 2.7151 -3 3 4 33.16 2.65 2.7020 1 1 8 33.50 3.01 2.6752 3 3 2 34.14 1.09 2.6262 -2 2 8 34.49 6.33 2.6007 -1 3 6 34.95 6.97 2.5674 0 2 8 35.02 18.22 2.5624 4 2 4 35.11 7.55 2.5559 -6 0 6 35.78 19.09 2.5096 0 4 0 36.24 3.44 2.4789 -2 0 10 36.29 4.32 2.4756 5 1 4 36.38 1.06 2.4698 6 0 2 36.59 1.03 2.4561 0 4 2 36.96 1.95 2.4319 3 3 4 37.00 14.07 2.4293 -4 2 8 37.09 13.04 2.4239 -6 2 2 37.57 5.92 2.3939 -6 2 4 37.62 2.59 2.3911 -1 1 10 37.63 1.15 2.3903 0 0 10 37.72 1.11 2.3851 -2 4 2 38.39 2.75 2.3448 -6 2 5 38.91 4.54 2.3144 5 3 0 38.92 2.40 2.3139 0 4 4 38.98 1.85 2.3107 -7 1 3 39.09 2.30 2.3046 -7 1 2 39.23 1.39 2.2967 2 2 8 39.32 2.80 2.2916 3 1 8 39.71 1.97 2.2700 -1 3 8 39.87 4.78 2.2610 -5 3 5 40.42 1.51 2.2317 7 1 0 40.59 1.18 2.2226 -2 2 10 40.60 4.45 2.2221 0 4 5 40.89 8.96 2.2071 -7 1 6 41.08 2.38 2.1970 -6 2 7 41.59 2.12 2.1713 5 1 6 41.86 2.56 2.1581 0 2 10 42.09 1.17 2.1469 -4 4 2 42.24 3.77 2.1395 2 0 10 42.29 2.65 2.1373 4 0 8 42.47 1.97 2.1284 6 2 3 42.51 1.29 2.1267 4 4 0 42.58 1.26 2.1234 0 4 6 42.77 1.99 2.1143 -5 3 7 43.08 4.16 2.0997 -4 4 4 43.13 1.21 2.0975 7 1 2 43.67 2.78 2.0729 -8 0 4 44.51 1.07 2.0355 6 2 4 45.28 2.39 2.0028 8 0 0 45.75 1.72 1.9830 -1 3 10 45.93 4.62 1.9757 -1 5 2 46.07 2.03 1.9703 -3 3 10 46.12 4.66 1.9682 2 2 10 46.16 4.17 1.9664 4 2 8 46.68 2.05 1.9460 -2 4 8 47.01 1.15 1.9328 -7 3 2 47.21 3.38 1.9252 3 3 8 47.30 1.35 1.9217 0 4 8 47.35 1.65 1.9197 -6 2 10 47.36 1.64 1.9196 4 4 4 47.41 1.13 1.9177 1 5 3 47.43 7.39 1.9169 -8 0 8 47.43 1.25 1.9168 -7 3 1 48.17 3.28 1.8892 7 3 0 48.31 1.86 1.8838 -3 5 2 48.62 2.28 1.8728 -8 2 6 48.80 1.22 1.8661 -4 2 12 48.93 2.97 1.8617 -4 4 8 48.99 2.58 1.8592 -6 4 2 49.07 1.41 1.8564 -3 3 11 49.15 1.24 1.8536 -2 4 9 49.33 2.58 1.8472 6 2 6 50.54 1.86 1.8059 -1 5 6 50.54 2.81 1.8058 7 3 2 51.00 2.59 1.7907 -8 2 8 51.09 2.43 1.7878 -8 0 10 51.12 1.15 1.7868 -9 1 6 51.50 1.48 1.7746 4 4 6 51.68 6.35 1.7688 -2 0 14 51.84 10.53 1.7636 -2 4 10 51.87 2.12 1.7626 8 0 4 51.95 11.31 1.7603 6 4 2 52.00 2.33 1.7586 1 5 6 52.18 1.32 1.7530 9 1 0 52.25 2.18 1.7508 -3 3 12 52.39 1.09 1.7464 3 5 4 52.45 1.40 1.7447 -1 3 12 52.71 2.62 1.7364 -6 2 12 53.40 1.14 1.7159 -3 5 7 53.46 4.85 1.7140 -4 4 10 53.89 2.49 1.7014 5 5 0 53.90 1.20 1.7010 -5 5 4 54.51 1.82 1.6835 -5 1 14 54.51 7.44 1.6835 -1 5 8 54.70 1.98 1.6780 -5 3 12 55.05 6.13 1.6683 -2 2 14 55.23 9.04 1.6631 8 2 4 55.25 2.32 1.6627 -3 5 8 55.27 3.58 1.6622 1 3 12 55.46 4.01 1.6569 0 6 2 55.63 1.97 1.6521 5 5 2 55.66 2.89 1.6514 -5 5 6 55.73 1.37 1.6494 -8 0 12 55.84 1.44 1.6463 -10 0 6 56.06 1.04 1.6405 -4 4 11 56.35 1.79 1.6327 1 5 8 56.43 1.10 1.6306 -3 1 15 56.45 1.26 1.6300 1 1 14 56.65 1.30 1.6248 9 1 3 56.85 7.42 1.6196 4 0 12 56.97 1.75 1.6165 -9 3 4 56.97 1.17 1.6164 0 2 14 57.52 1.17 1.6023 10 0 0 57.57 1.69 1.6011 -10 0 8 57.68 2.18 1.5982 -8 4 4 58.27 5.88 1.5835 6 0 10 58.47 2.79 1.5785 5 5 4 58.70 1.02 1.5729 -8 4 6 58.94 3.06 1.5669 -8 2 12 59.01 1.27 1.5654 8 4 0 59.05 2.88 1.5643 -10 2 6 59.32 1.15 1.5580 2 6 4 59.40 1.18 1.5559 -1 5 10 59.97 1.60 1.5426 0 6 6 60.02 3.79 1.5414 4 2 12 60.29 2.20 1.5351 10 0 2 60.36 1.12 1.5335 -10 0 10 60.36 3.08 1.5334 -4 6 4 60.46 1.47 1.5312 3 3 12 60.57 1.41 1.5286 -7 5 4 61.27 1.76 1.5129 9 3 2 61.31 2.20 1.5121 8 4 2 61.33 1.22 1.5115 4 6 2 62.13 1.22 1.4940 0 0 16 62.30 1.82 1.4903 5 5 6 62.35 2.05 1.4893 -5 5 10 62.48 3.51 1.4865 2 6 6 62.63 1.13 1.4834 -9 3 10 62.91 1.63 1.4773 -9 1 13 62.95 1.53 1.4764 -2 2 16 63.03 2.01 1.4748 -11 1 7 63.36 2.10 1.4679 10 2 2 64.26 1.65 1.4494 -8 2 14 64.45 2.32 1.4458 -2 4 14 65.09 1.35 1.4330 -4 6 8 65.15 2.78 1.4319 0 2 16 65.33 3.85 1.4284 8 2 8 65.47 4.02 1.4256 -6 6 4 66.51 1.11 1.4059 7 5 4 66.54 1.30 1.4053 -9 3 12 67.54 1.55 1.3868 -3 7 2 68.84 1.06 1.3638 -9 3 13 68.95 1.26 1.3619 -11 3 7 68.95 1.04 1.3619 -12 0 8 69.01 2.40 1.3608 4 4 12 69.66 1.31 1.3498 -10 4 8 69.94 1.77 1.3451 7 3 10 70.24 2.40 1.3401 -6 0 18 70.29 2.39 1.3392 6 4 10 70.53 2.38 1.3352 12 0 0 70.72 1.38 1.3321 1 3 16 71.35 1.07 1.3218 -9 3 14 71.47 1.11 1.3200 -7 5 12 71.60 1.41 1.3178 10 2 6 71.71 1.05 1.3162 -10 2 14 73.09 1.39 1.2947 -6 2 18 76.67 1.90 1.2429 -7 1 19 76.99 1.19 1.2386 -13 1 1 80.35 1.17 1.1950 0 6 14 83.07 1.15 1.1627 0 2 20 85.22 1.26 1.1388 -14 2 2 85.79 1.34 1.1326 -9 7 4 88.33 2.05 1.1065 -4 8 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.