Erythrosiderite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120084 Gabas M, Palacio F, Rodriguez-Carvajal J, Visser D Journal of Physics: Condensed Matter 7 (1995) 4725-4738 Magnetic structures of the three-dimensional Heisenberg antiferromagnets K2FeCl5*(D2O) and Rb2FeCl5*(D2O) _cod_database_code 1006098 _database_code_amcsd 0013271 CELL PARAMETERS: 13.6130 9.7350 7.0288 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) K 0.35468 0.49882 0.14650 1.000 3.132 Fe 0.11457 0.25000 0.19024 1.000 1.530 Cl 0.25019 0.25000 0.39230 1.000 2.087 Cl 0.21790 0.25000 -0.07940 1.000 3.000 Cl 0.00597 0.25000 0.45870 1.000 2.771 Cl 0.10493 0.49374 0.18090 1.000 2.719 O 0.00640 0.25000 0.00890 1.000 2.737 H -0.00440 0.31260 -0.03720 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 8 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 12.77807778 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.55 54.34 5.6987 0 1 1 15.89 60.29 5.5783 2 1 0 16.87 4.98 5.2567 1 1 1 18.14 17.96 4.8896 2 0 1 18.23 4.33 4.8675 0 2 0 20.32 1.09 4.3694 2 1 1 23.17 1.26 3.8392 1 2 1 25.09 2.35 3.5498 3 1 1 25.34 1.52 3.5144 0 0 2 25.83 12.30 3.4496 2 2 1 26.19 7.07 3.4032 4 0 0 26.19 8.28 3.4028 1 0 2 29.15 16.03 3.0631 4 0 1 29.77 22.03 3.0013 3 2 1 30.05 4.12 2.9735 2 1 2 30.34 6.72 2.9462 0 3 1 30.52 8.50 2.9291 2 3 0 30.60 4.45 2.9219 4 1 1 31.40 15.24 2.8493 0 2 2 32.09 50.39 2.7891 4 2 0 32.09 49.61 2.7889 1 2 2 32.22 42.09 2.7785 3 0 2 33.54 1.40 2.6718 3 1 2 34.11 1.34 2.6283 2 2 2 34.60 2.47 2.5925 4 2 1 36.58 1.24 2.4566 5 1 1 36.76 26.82 2.4448 4 0 2 36.93 49.62 2.4337 0 4 0 39.01 2.42 2.3090 1 0 3 40.07 1.21 2.2501 2 3 2 40.50 1.03 2.2275 4 3 1 40.73 4.51 2.2154 2 0 3 41.33 3.63 2.1847 4 2 2 41.44 3.29 2.1788 2 4 1 41.84 2.70 2.1591 6 0 1 41.98 13.65 2.1523 5 0 2 42.90 1.06 2.1079 6 1 1 43.04 6.82 2.1015 5 1 2 43.37 1.77 2.0862 1 2 3 44.50 4.43 2.0358 3 1 3 45.84 2.66 1.9796 4 4 0 45.84 2.59 1.9796 1 4 2 45.98 3.67 1.9737 6 2 1 47.50 2.81 1.9141 3 2 3 47.71 1.53 1.9061 6 0 2 47.73 5.47 1.9055 4 4 1 48.06 2.54 1.8930 4 1 3 48.52 2.71 1.8763 0 5 1 48.57 2.40 1.8743 7 0 1 48.64 2.72 1.8719 2 5 0 48.68 3.34 1.8706 6 1 2 49.81 17.03 1.8308 3 4 2 50.91 2.89 1.7936 5 3 2 51.46 2.70 1.7759 5 0 3 52.20 1.79 1.7522 3 3 3 52.51 6.20 1.7427 1 0 4 53.10 12.59 1.7248 4 4 2 53.41 3.22 1.7155 1 1 4 53.88 5.01 1.7016 8 0 0 53.89 1.82 1.7014 2 0 4 54.80 1.58 1.6751 1 4 3 55.39 1.43 1.6587 4 3 3 55.57 2.51 1.6538 8 0 1 55.95 1.70 1.6436 6 3 2 56.13 1.62 1.6386 3 0 4 56.14 2.53 1.6383 2 4 3 56.43 2.69 1.6305 8 1 1 57.02 1.74 1.6151 6 4 1 57.13 7.80 1.6123 5 4 2 57.37 1.37 1.6061 2 2 4 58.98 2.39 1.5659 8 2 1 60.28 1.60 1.5353 1 3 4 62.18 1.51 1.4929 3 6 1 62.47 1.50 1.4867 4 2 4 62.55 1.70 1.4850 7 4 1 63.09 1.50 1.4735 8 3 1 63.52 2.78 1.4646 4 6 0 63.52 3.06 1.4645 1 6 2 64.54 1.59 1.4439 5 5 2 65.01 1.96 1.4346 5 4 3 65.23 2.11 1.4303 7 2 3 65.66 1.29 1.4220 3 5 3 65.92 4.71 1.4169 1 4 4 67.12 3.83 1.3946 8 4 0 67.13 1.35 1.3944 2 4 4 68.61 1.99 1.3679 8 4 1 69.11 1.35 1.3592 3 4 4 70.49 1.40 1.3359 6 2 4 72.50 1.22 1.3038 7 0 4 72.84 1.03 1.2985 1 5 4 74.70 1.27 1.2708 9 0 3 78.62 2.21 1.2169 0 8 0 84.26 1.35 1.1493 7 4 4 85.24 1.00 1.1385 9 1 4 86.37 1.47 1.1264 9 4 3 87.52 1.66 1.1147 3 8 2 87.85 1.06 1.1113 5 4 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.