Roweite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130073 Moore P B, Araki T American Mineralogist 59 (1974) 60-65 Roweite, Ca2Mn2(OH)4[B4O7(OH)2]: Its atomic arrangement _database_code_amcsd 0000393 CELL PARAMETERS: 8.9210 13.2750 8.2600 90.000 90.000 90.000 SPACE GROUP: Pbam ATOM X Y Z OCCUPANCY ISO(B) Ca 0.23330 0.13170 0.24450 1.000 0.870 Mn 0.00000 0.00000 0.00000 1.000 1.030 Mn 0.50000 0.00000 0.00000 1.000 1.300 Mn 0.48030 0.24680 0.00000 1.000 1.040 B 0.20970 0.30030 0.50000 1.000 1.140 B 0.23310 0.47530 0.50000 1.000 0.570 B 0.37170 0.37930 0.29290 1.000 0.740 OH 0.11430 0.20910 0.50000 1.000 1.390 OH 0.16110 0.57190 0.50000 1.000 0.870 O 0.12870 0.39110 0.50000 1.000 0.680 O 0.30920 0.29240 0.35500 1.000 1.330 O 0.32870 0.46950 0.35330 1.000 1.160 O 0.47240 0.37400 0.16950 1.000 0.870 OH 0.23830 0.02150 0.00000 1.000 1.060 OH 0.22900 0.23730 0.00000 1.000 1.250 OH 0.48620 0.12290 0.16420 1.000 1.140 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 12 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 11.82055636 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.71 44.62 8.2600 0 0 1 11.95 7.36 7.4044 1 1 0 16.65 15.64 5.3252 1 2 0 19.84 13.05 4.4757 1 2 1 21.01 2.94 4.2282 2 1 0 21.52 9.35 4.1300 0 0 2 22.66 100.00 3.9248 2 0 1 23.64 2.70 3.7637 2 1 1 24.68 8.30 3.6069 1 1 2 27.33 17.13 3.2635 1 2 2 29.00 15.28 3.0795 0 4 1 29.47 26.37 3.0305 2 0 2 30.25 2.50 2.9545 2 1 2 30.44 1.58 2.9362 2 3 1 30.81 4.07 2.9018 3 1 0 32.52 4.23 2.7533 0 0 3 33.01 12.49 2.7138 3 2 0 33.66 6.16 2.6626 2 4 0 34.67 82.76 2.5870 0 4 2 34.76 3.70 2.5807 1 1 3 35.27 1.17 2.5447 1 5 0 35.42 11.71 2.5342 2 4 1 36.75 1.68 2.4458 1 2 3 36.96 2.87 2.4319 1 5 1 37.89 6.08 2.3743 3 1 2 39.04 4.87 2.3073 2 1 3 39.50 1.27 2.2814 2 5 0 39.74 12.59 2.2680 3 2 2 40.30 1.58 2.2379 2 4 2 40.44 16.82 2.2302 4 0 0 41.04 1.40 2.1994 4 1 0 41.69 1.14 2.1665 1 5 2 41.96 27.93 2.1531 4 0 1 42.08 5.44 2.1474 1 6 0 42.53 6.46 2.1254 4 1 1 42.67 36.04 2.1190 0 4 3 43.55 1.47 2.0784 1 6 1 43.84 12.98 2.0650 0 0 4 45.41 4.49 1.9973 3 1 3 45.82 1.23 1.9805 3 5 0 47.19 1.45 1.9259 3 5 1 47.21 9.84 1.9253 1 2 4 47.50 12.23 1.9140 2 4 3 47.74 11.50 1.9053 1 6 2 49.10 1.69 1.8555 2 1 4 50.53 5.25 1.8063 4 4 1 50.90 3.78 1.7939 4 3 2 51.15 1.24 1.7858 3 5 2 51.48 5.37 1.7751 3 6 0 52.75 1.59 1.7355 3 6 1 52.83 2.04 1.7330 4 0 3 53.16 2.27 1.7230 5 2 0 54.31 30.16 1.6892 4 4 2 54.90 1.33 1.6723 4 5 1 55.37 8.27 1.6594 0 8 0 55.64 1.79 1.6520 0 0 5 55.95 4.01 1.6433 3 2 4 56.39 20.46 1.6318 2 4 4 56.42 2.80 1.6308 3 6 2 56.57 7.46 1.6269 0 8 1 58.00 2.63 1.5902 5 2 2 58.49 2.23 1.5781 4 5 2 59.43 1.41 1.5552 2 8 0 59.69 2.34 1.5492 2 0 5 60.24 11.06 1.5362 4 4 3 60.58 3.90 1.5284 2 8 1 61.17 4.35 1.5152 4 0 4 61.61 1.93 1.5055 4 1 4 62.84 2.04 1.4789 0 4 5 63.97 6.55 1.4555 2 8 2 64.50 1.19 1.4447 4 7 0 66.62 1.45 1.4038 2 4 5 66.88 1.70 1.3989 6 0 2 67.30 1.08 1.3912 6 1 2 68.01 2.41 1.3784 4 4 4 68.11 2.38 1.3767 0 0 6 69.24 1.59 1.3569 6 4 0 69.88 1.53 1.3461 3 6 4 70.68 1.92 1.3328 1 2 6 70.77 5.09 1.3313 4 8 0 71.00 4.07 1.3275 4 0 5 71.28 1.03 1.3230 5 2 4 71.75 2.93 1.3154 2 0 6 71.82 4.08 1.3143 4 8 1 73.17 3.12 1.2935 0 8 4 74.64 2.82 1.2716 0 4 6 78.60 2.72 1.2171 6 4 3 82.37 1.50 1.1707 0 8 5 83.97 1.36 1.1525 5 6 4 85.03 1.69 1.1408 2 0 7 85.66 1.74 1.1340 6 4 4 85.81 1.02 1.1324 2 8 5 87.10 2.72 1.1189 4 8 4 87.86 1.12 1.1112 8 1 0 88.51 2.72 1.1047 4 4 6 89.24 1.14 1.0975 6 8 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.