Holdawayite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R090029 Peacor D R, Rouse R C American Mineralogist 73 (1988) 637-642 Holdawayite, Mn6(CO3)2(OH)7(Cl,OH), a structure containing anions in zeolite-like channels CELL PARAMETERS: 23.4170 3.3138 16.6090 90.000 111.140 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Mn 0.09650 0.00000 0.29710 0.970 1.080 Mn 0.43500 0.00000 0.22290 1.000 1.013 Mn 0.84400 0.00000 0.31670 0.960 1.137 Mn 0.67750 0.00000 0.17290 0.760 1.125 Mn 0.66610 0.00000 0.49150 0.960 1.282 Mn 0.83740 0.00000 0.01640 0.930 1.215 C 0.73060 0.00000 0.36500 1.000 1.086 C 0.28580 0.00000 0.13780 1.000 1.053 O 0.74630 0.00000 0.29730 1.000 1.026 O 0.77210 0.00000 0.44210 1.000 1.259 O 0.91870 0.00000 0.13120 1.000 0.889 O 0.12550 0.00000 0.18930 1.000 1.035 O 0.63110 0.00000 0.03850 1.000 0.999 O 0.53530 0.00000 0.24580 1.000 1.256 O 0.36580 0.00000 0.40230 1.000 0.950 O 0.29840 0.00000 0.06770 1.000 1.369 O 0.93310 0.00000 0.30580 1.000 0.852 O 0.10640 0.00000 0.42690 1.000 0.873 O 0.67320 0.00000 0.35720 1.000 1.117 O 0.22880 0.00000 0.13020 1.000 1.336 O 0.32910 0.00000 0.21310 1.000 1.104 Cl 0.00000 0.00000 0.00000 0.230 2.471 Cl 0.00000 0.00000 0.50000 0.240 3.040 Cl 0.00000 0.50000 0.50000 0.260 2.416 Cl 0.00000 0.26250 0.50000 0.170 1.674 Cl 0.00000 0.15470 0.00000 0.310 6.632 H 0.96000 0.00000 0.36000 1.000 1.000 H 0.59600 0.00000 0.01900 1.000 1.000 H 0.94300 0.00000 0.10600 1.000 1.000 H 0.40100 0.00000 0.42300 1.000 1.000 H 0.08400 0.00000 0.45300 1.000 1.000 H 0.53400 0.00000 0.18300 1.000 1.000 H 0.10900 0.00000 0.14800 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 20 +/- 3 +/- 14 MAX. ABS. INTENSITY / VOLUME**2: 8.823846621 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.70 4.15 15.4912 0 0 1 8.05 3.07 10.9840 -2 0 1 8.10 100.00 10.9205 2 0 0 11.38 31.84 7.7789 -2 0 2 11.42 19.42 7.7456 0 0 2 11.47 1.73 7.7115 2 0 1 16.14 8.72 5.4920 -4 0 2 16.23 69.17 5.4603 4 0 0 16.24 13.43 5.4570 2 0 2 17.17 1.05 5.1637 0 0 3 18.92 3.26 4.6900 -4 0 3 19.08 4.07 4.6507 4 0 1 21.40 1.84 4.1522 -2 0 4 22.86 13.06 3.8894 -4 0 4 22.94 23.43 3.8763 -6 0 2 22.96 26.77 3.8728 0 0 4 22.99 1.14 3.8679 -6 0 1 23.07 10.76 3.8558 4 0 2 24.45 9.86 3.6402 6 0 0 26.89 9.27 3.3154 -6 0 4 27.06 13.90 3.2949 2 0 4 27.11 3.01 3.2893 6 0 1 27.50 3.68 3.2431 -4 0 5 27.73 5.75 3.2170 4 0 3 28.14 2.93 3.1709 1 1 1 29.01 7.86 3.0778 -1 1 2 29.31 3.77 3.0471 -3 1 1 30.19 4.19 2.9605 1 1 2 30.54 24.01 2.9270 -8 0 2 30.67 26.27 2.9146 6 0 2 31.04 26.52 2.8808 3 1 1 31.04 9.11 2.8807 -8 0 3 31.15 7.90 2.8715 -8 0 1 31.54 18.85 2.8367 -1 1 3 32.05 57.58 2.7924 -3 1 3 32.58 8.87 2.7484 -4 0 6 32.61 18.88 2.7460 -8 0 4 32.63 11.54 2.7439 -2 0 6 32.77 1.15 2.7330 2 0 5 32.80 3.38 2.7301 8 0 0 32.82 16.16 2.7285 4 0 4 33.16 14.52 2.7019 -5 1 1 33.17 34.43 2.7011 1 1 3 33.38 15.64 2.6839 -5 1 2 33.46 28.34 2.6785 3 1 2 33.96 17.85 2.6401 5 1 0 34.59 20.59 2.5930 -6 0 6 34.62 1.91 2.5907 -5 1 3 34.75 14.94 2.5819 0 0 6 34.87 11.68 2.5732 -3 1 4 34.90 10.63 2.5708 -1 1 4 36.68 4.10 2.4498 3 1 3 36.78 4.90 2.4433 -5 1 4 38.22 2.08 2.3547 4 0 5 38.42 2.04 2.3432 -3 1 5 38.53 4.48 2.3365 -10 0 3 38.58 2.05 2.3334 -10 0 2 38.89 3.28 2.3155 -7 1 3 38.91 2.49 2.3145 -1 1 5 39.28 6.12 2.2935 -6 0 7 39.54 3.07 2.2793 -10 0 1 39.63 2.03 2.2745 6 0 4 39.74 6.41 2.2683 -5 1 5 41.17 10.41 2.1927 1 1 5 41.34 2.11 2.1841 10 0 0 41.67 24.45 2.1674 7 1 1 41.68 2.61 2.1670 5 1 3 42.55 1.18 2.1244 -3 1 6 42.73 10.26 2.1160 -7 1 5 43.43 3.78 2.0834 -1 1 6 43.60 7.28 2.0761 -4 0 8 43.90 1.14 2.0623 10 0 1 44.36 2.04 2.0420 -6 0 8 44.41 4.40 2.0400 7 1 2 44.46 11.01 2.0378 -9 1 3 44.47 1.96 2.0371 -2 0 8 44.73 3.47 2.0261 6 0 5 44.95 12.92 2.0168 -9 1 1 44.97 2.13 2.0158 3 1 5 45.42 1.32 1.9968 -9 1 4 45.75 2.49 1.9832 -7 1 6 45.91 1.62 1.9766 1 1 6 46.38 6.37 1.9579 9 1 0 46.71 2.23 1.9447 -8 0 8 46.88 2.23 1.9381 -12 0 4 47.14 1.75 1.9279 8 0 4 47.15 2.56 1.9277 -9 1 5 47.17 3.88 1.9268 -3 1 7 47.51 4.53 1.9138 -5 1 7 47.79 1.20 1.9033 7 1 3 48.19 3.64 1.8883 -12 0 1 49.37 9.32 1.8458 -7 1 7 49.81 5.05 1.8307 -12 0 6 50.04 3.06 1.8229 5 1 5 50.12 7.53 1.8201 12 0 0 50.15 6.98 1.8190 6 0 6 51.00 13.58 1.7907 -11 1 3 51.04 34.63 1.7895 1 1 7 51.23 2.12 1.7832 -11 1 2 51.35 4.22 1.7792 9 1 2 51.50 7.94 1.7745 -11 1 4 51.72 1.28 1.7674 7 1 4 52.18 2.90 1.7530 -11 1 1 52.31 1.54 1.7488 -12 0 7 52.64 5.03 1.7388 -9 1 7 52.71 6.57 1.7365 12 0 1 52.71 1.34 1.7365 -11 1 5 53.52 2.64 1.7122 -7 1 8 53.66 3.48 1.7080 -1 1 8 54.61 9.06 1.6807 -11 1 6 54.76 17.39 1.6762 9 1 3 54.89 1.93 1.6726 5 1 6 55.01 3.88 1.6693 3 1 7 55.23 1.48 1.6630 10 0 4 55.46 31.07 1.6569 0 2 0 56.15 1.61 1.6382 2 2 0 56.77 1.21 1.6215 -8 0 10 56.81 1.41 1.6205 -2 2 2 56.82 1.09 1.6202 0 2 2 56.95 3.39 1.6170 -2 0 10 57.13 12.70 1.6122 -11 1 7 57.16 7.07 1.6115 -5 1 9 57.55 14.52 1.6015 -3 1 9 58.12 3.50 1.5871 -7 1 9 58.15 1.05 1.5863 -4 2 2 58.19 4.70 1.5855 4 2 0 58.19 1.32 1.5854 2 2 2 58.34 1.63 1.5817 -13 1 3 58.45 1.03 1.5789 -13 1 4 58.70 5.00 1.5727 9 1 4 58.85 1.43 1.5691 -14 0 7 59.41 2.50 1.5558 -10 0 10 59.69 2.17 1.5491 0 0 10 60.13 2.60 1.5389 5 1 7 60.25 3.11 1.5361 -11 1 8 60.80 1.66 1.5236 -6 2 2 60.80 1.93 1.5233 0 2 4 61.92 1.21 1.4985 13 1 0 62.27 1.37 1.4909 1 1 9 62.71 1.91 1.4816 -13 1 7 62.88 1.85 1.4781 8 0 7 63.12 1.61 1.4729 9 1 5 63.26 4.11 1.4700 -12 0 10 63.64 3.10 1.4622 2 0 10 63.83 2.70 1.4582 -16 0 5 63.95 1.17 1.4558 -16 0 3 64.36 2.91 1.4476 13 1 1 64.52 1.76 1.4444 -10 0 11 64.64 2.53 1.4419 -8 2 2 64.72 2.93 1.4404 6 2 2 64.93 1.56 1.4363 -8 2 3 64.98 1.27 1.4351 -8 2 1 65.82 2.52 1.4190 -4 2 6 65.83 4.60 1.4187 -8 2 4 65.85 3.12 1.4184 -2 2 6 65.95 1.20 1.4165 8 2 0 65.96 4.28 1.4162 4 2 4 66.38 1.22 1.4083 0 0 11 66.39 2.47 1.4082 -15 1 3 67.03 3.16 1.3962 -6 2 6 67.12 2.27 1.3945 0 2 6 67.70 3.06 1.3841 -6 0 12 68.69 1.50 1.3665 4 0 10 69.24 1.65 1.3570 -15 1 7 70.90 1.44 1.3292 13 1 3 71.45 1.43 1.3204 -15 1 8 73.07 1.59 1.2950 -4 2 8 73.26 1.13 1.2921 -18 0 6 73.71 2.00 1.2853 12 0 6 74.95 1.03 1.2671 13 1 4 75.36 1.00 1.2612 -8 2 8 76.49 1.39 1.2454 -12 2 1 77.53 1.25 1.2312 -15 1 10 77.74 1.43 1.2285 -12 2 6 77.98 2.39 1.2252 12 2 0 78.01 2.13 1.2249 6 2 6 80.05 2.52 1.1988 12 2 1 80.12 1.15 1.1979 17 1 0 82.47 1.43 1.1696 -3 1 13 83.36 1.42 1.1593 -11 1 13 83.54 1.97 1.1572 -2 2 10 83.64 1.73 1.1562 -20 0 3 84.49 1.19 1.1467 -12 0 14 84.57 1.23 1.1458 13 1 6 85.64 1.00 1.1342 -10 2 10 88.68 1.07 1.1030 8 2 7 88.90 1.56 1.1009 1 1 13 89.03 2.00 1.0996 -12 2 10 89.37 1.53 1.0963 2 2 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.