Perraultite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130031 Yamnova N A, Egorov-Tismenko Y K, Pekov I V Crystallography Reports 43 (1998) 401-410 Crystal structure of perraultite from the coastal region of the Sea of Azov Locality: Sea of Azov, Mariupol massif, Ukraine _database_code_amcsd 0012356 CELL PARAMETERS: 10.7090 13.7910 20.7540 90.000 95.097 90.000 SPACE GROUP: C2 ATOM X Y Z OCCUPANCY ISO(B) Ba 0.00000 0.02650 0.00000 1.000 0.680 Ba 0.00000 0.56660 0.00000 0.500 0.700 K 0.00000 0.56660 0.00000 0.400 0.700 Ba 0.76030 0.78090 0.49960 0.500 0.930 K 0.76030 0.78090 0.49960 0.400 0.930 Na 0.00000 0.54200 0.50000 1.000 0.700 Na 0.00000 0.03600 0.50000 0.500 0.970 Ca 0.00000 0.03600 0.50000 0.500 0.970 Na 0.25200 0.77600 0.00250 0.750 0.880 Ca 0.25200 0.77600 0.00250 0.250 0.880 Fe 0.87290 0.03440 0.25540 1.000 1.430 Mn 0.87590 0.27120 0.24460 1.000 1.460 Fe 0.87760 0.52520 0.25580 1.000 0.970 Mn 0.87350 0.77680 0.24470 0.800 0.770 Zr 0.87350 0.77680 0.24470 0.150 0.770 Fe 0.87350 0.77680 0.24470 0.050 0.770 Mn 0.12360 0.41580 0.25330 0.900 1.350 Fe 0.11940 0.89630 0.24220 1.000 0.650 Mn 0.12140 0.14870 0.24700 1.000 0.440 Mn 0.12270 0.65360 0.24980 1.000 0.970 Ti 0.74200 0.01020 0.40410 1.000 0.900 Ti 0.72290 0.54330 0.39720 1.000 0.700 Ti 0.01570 0.25120 0.10160 0.920 0.320 Nb 0.01570 0.25120 0.10160 0.080 0.320 Ti 0.01510 0.79300 0.10140 0.920 0.190 Nb 0.01510 0.79300 0.10140 0.080 0.190 Si 0.97390 0.17390 0.38030 1.000 1.000 Si 0.97990 0.65500 0.37970 1.000 1.200 Si 0.25870 0.41840 0.11740 1.000 0.600 Si 0.28900 0.92460 0.12010 1.000 0.900 Si 0.28000 0.13640 0.12040 1.000 0.700 Si 0.25500 0.63320 0.11950 1.000 1.500 Si 0.98400 0.39770 0.38470 1.000 0.800 Si 0.98000 0.88080 0.37880 1.000 1.000 OH 0.00000 0.79900 0.00000 1.000 0.800 OH 0.03400 0.02300 0.20580 0.500 1.200 F 0.03400 0.02300 0.20580 0.500 1.200 OH 0.20000 0.79100 0.29330 0.500 1.300 F 0.20000 0.79100 0.29330 0.500 1.300 O 0.97100 0.39800 0.30490 1.000 0.800 OH 0.00000 0.23500 0.00000 1.000 1.100 O 0.26700 0.40900 0.19500 1.000 1.200 O 0.96700 0.15650 0.30510 1.000 1.300 O 0.28500 0.64900 0.19600 1.000 0.500 O 0.29700 0.13700 0.20200 1.000 1.500 O 0.15200 0.89300 0.08700 1.000 1.200 O 0.39100 0.39070 0.08570 1.000 1.300 O 0.96700 0.64400 0.29800 1.000 1.500 O 0.29000 0.90730 0.19780 1.000 1.400 OH 0.03900 0.53700 0.20620 0.500 1.900 F 0.03900 0.53700 0.20620 0.500 1.900 O 0.96200 0.89800 0.30260 1.000 0.800 OH 0.76520 0.00840 0.50300 1.000 0.500 OH 0.71700 0.77900 0.29630 0.500 1.200 F 0.71700 0.77900 0.29630 0.500 1.200 O 0.38300 0.20450 0.08400 1.000 1.000 O 0.72600 0.03100 0.30840 1.000 1.400 O 0.02400 0.79100 0.18310 1.000 1.000 O 0.14400 0.70000 0.08470 1.000 0.900 O 0.03300 0.26800 0.18990 1.000 0.500 O 0.71000 0.52300 0.31330 1.000 1.400 O 0.32700 0.02700 0.10000 1.000 0.600 O 0.85400 0.64400 0.41970 1.000 1.700 O 0.60600 0.95500 0.41590 1.000 1.600 O 0.12300 0.63300 0.42030 1.000 1.500 O 0.85700 0.89400 0.41640 1.000 1.200 O 0.37800 0.84300 0.08780 1.000 1.600 O 0.88700 0.10500 0.41540 1.000 2.300 O 0.09200 0.10700 0.41360 1.000 1.600 O 0.60300 0.43700 0.41390 1.000 1.700 O 0.14800 0.34600 0.08550 1.000 0.600 O 0.13700 0.15160 0.08720 1.000 0.400 O 0.86700 0.45100 0.41330 1.000 0.600 O 0.20900 0.52300 0.09810 1.000 1.200 O 0.03600 0.28200 0.39880 1.000 1.900 O 0.02200 0.76800 0.40050 1.000 1.800 O 0.39000 0.64900 0.08860 1.000 1.100 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 12 +/- 18 MAX. ABS. INTENSITY / VOLUME**2: 11.00235743 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.55 58.08 10.3360 0 0 2 10.48 8.49 8.4374 1 1 0 11.04 2.06 8.0112 -1 1 1 11.60 1.62 7.6265 1 1 1 12.84 2.41 6.8955 0 2 0 13.07 3.58 6.7735 -1 1 2 13.54 10.87 6.5412 0 2 1 14.01 1.88 6.3221 1 1 2 16.62 1.43 5.3333 2 0 0 16.79 1.84 5.2789 -2 0 1 17.16 15.12 5.1680 0 0 4 17.54 5.37 5.0567 2 0 1 18.20 13.07 4.8741 0 2 3 19.50 1.12 4.5518 -1 1 4 20.13 20.70 4.4116 -2 0 3 21.06 4.62 4.2187 2 2 0 21.63 1.09 4.1080 1 3 1 21.96 15.03 4.0471 2 0 3 22.19 4.15 4.0056 -2 2 2 22.47 1.37 3.9572 -1 3 2 23.04 1.72 3.8610 1 3 2 23.33 11.46 3.8133 2 2 2 24.34 1.12 3.6575 -1 3 3 25.11 19.64 3.5459 0 2 5 25.84 3.18 3.4478 0 4 0 25.86 55.82 3.4453 0 0 6 25.87 4.63 3.4445 -3 1 1 25.88 1.86 3.4430 3 1 0 26.07 9.25 3.4179 -2 0 5 26.31 49.25 3.3868 -2 2 4 26.58 1.23 3.3542 -3 1 2 26.61 1.15 3.3498 3 1 1 26.79 1.19 3.3273 -1 3 4 27.27 12.58 3.2706 0 4 2 28.23 68.59 3.1611 2 2 4 28.47 4.88 3.1355 2 0 5 30.80 1.17 2.9032 1 3 5 30.98 6.28 2.8866 -2 4 1 31.18 24.43 2.8681 0 4 4 31.40 100.00 2.8486 2 4 1 32.37 33.78 2.7654 -2 2 6 32.97 9.55 2.7165 -2 4 3 32.97 1.20 2.7164 -1 3 6 33.00 9.18 2.7147 0 2 7 33.56 2.50 2.6704 1 5 0 33.61 1.79 2.6667 4 0 0 33.95 2.05 2.6409 1 5 1 33.96 42.54 2.6395 -4 0 2 34.16 68.94 2.6245 2 4 3 34.17 1.37 2.6244 1 3 6 34.50 1.02 2.5995 -1 5 2 34.72 32.23 2.5840 0 0 8 34.76 9.98 2.5811 2 2 6 35.24 1.34 2.5466 -3 3 4 35.51 7.88 2.5283 4 0 2 36.52 20.07 2.4605 -4 0 4 36.88 7.36 2.4371 0 4 6 37.04 17.75 2.4273 -2 4 5 37.46 1.82 2.4005 3 3 4 37.57 1.03 2.3942 -1 5 4 38.82 30.15 2.3197 2 4 5 39.37 1.11 2.2884 4 0 4 39.53 2.82 2.2799 4 2 3 40.76 3.74 2.2138 -4 2 5 40.91 29.38 2.2058 -4 0 6 41.41 4.13 2.1804 0 6 3 41.42 3.23 2.1797 -3 5 1 41.43 3.67 2.1793 3 5 0 41.90 2.15 2.1563 -3 5 2 41.92 2.50 2.1551 3 5 1 42.28 1.93 2.1376 2 2 8 42.66 15.63 2.1192 -2 4 7 42.83 1.46 2.1112 -3 5 3 42.84 1.65 2.1108 2 6 0 42.87 10.30 2.1094 4 4 0 43.16 9.71 2.0958 -4 4 2 43.33 3.07 2.0883 1 5 6 43.45 2.10 2.0825 -2 6 2 43.78 2.92 2.0677 0 4 8 43.79 10.24 2.0672 0 0 10 44.02 1.81 2.0573 4 2 5 44.43 8.41 2.0389 4 4 2 44.79 18.08 2.0236 4 0 6 44.89 8.17 2.0194 2 4 7 45.28 3.83 2.0028 -4 4 4 45.86 3.25 1.9786 -2 6 4 47.07 5.28 1.9305 2 6 4 47.70 1.10 1.9066 4 4 4 48.47 1.04 1.8779 -1 5 8 49.05 2.05 1.8573 1 7 3 49.87 6.21 1.8288 -2 6 6 50.01 2.08 1.8240 -2 0 11 51.55 3.75 1.7729 0 4 10 51.57 2.56 1.7723 2 6 6 51.79 1.18 1.7653 -1 7 5 52.00 34.70 1.7586 2 4 9 52.49 3.43 1.7434 -4 6 1 53.09 2.29 1.7251 2 0 11 53.13 22.76 1.7239 0 8 0 53.17 7.14 1.7227 0 0 12 53.63 21.71 1.7090 -4 0 10 53.92 3.87 1.7004 0 8 2 54.37 3.15 1.6875 5 5 0 54.48 1.84 1.6844 -5 5 2 54.73 4.09 1.6771 -6 2 4 54.81 2.70 1.6749 6 2 2 55.16 3.87 1.6652 4 6 3 55.52 1.06 1.6551 3 7 3 56.12 5.62 1.6389 -4 6 5 56.25 4.42 1.6353 0 8 4 57.00 1.18 1.6155 -3 7 5 57.13 17.95 1.6123 -2 4 11 57.32 3.43 1.6073 2 6 8 57.77 4.28 1.5958 -6 2 6 57.90 4.04 1.5927 6 2 4 58.21 33.88 1.5850 -6 4 1 58.72 3.25 1.5723 4 6 5 58.91 8.08 1.5677 4 0 10 58.93 3.37 1.5673 -6 4 3 58.98 4.32 1.5661 6 4 1 59.13 1.81 1.5623 -2 0 13 59.36 2.11 1.5570 2 2 12 59.96 2.02 1.5427 2 4 11 60.01 2.23 1.5417 0 8 6 60.04 3.52 1.5410 0 4 12 60.11 1.20 1.5394 -4 6 7 60.46 1.94 1.5312 -4 4 10 61.10 1.18 1.5168 1 9 0 61.11 1.61 1.5164 -6 4 5 61.21 1.60 1.5143 6 4 3 61.22 1.61 1.5141 -1 9 1 61.34 1.31 1.5113 1 9 1 61.43 1.09 1.5094 -4 0 12 62.17 1.42 1.4932 -6 2 8 62.34 1.83 1.4896 6 2 6 62.95 1.16 1.4766 0 0 14 64.57 9.84 1.4433 -4 8 2 64.67 2.91 1.4413 -6 4 7 64.81 2.64 1.4386 6 4 5 65.04 6.95 1.4340 0 8 8 65.39 4.87 1.4271 4 4 10 65.49 5.51 1.4252 -2 2 14 65.54 2.33 1.4243 4 8 2 65.60 7.12 1.4230 -2 4 13 66.19 4.80 1.4118 -4 8 4 66.43 1.68 1.4073 -3 9 1 67.27 3.54 1.3917 4 0 12 67.77 5.06 1.3827 -4 4 12 68.10 1.49 1.3769 4 8 4 68.52 1.11 1.3695 5 5 8 68.83 2.32 1.3641 2 2 14 69.16 4.23 1.3583 -4 8 6 69.49 5.22 1.3526 -6 4 9 69.56 2.40 1.3514 0 2 15 69.67 5.90 1.3496 6 4 7 70.39 1.26 1.3375 -8 0 2 70.65 6.43 1.3333 8 0 0 71.49 1.09 1.3197 -8 0 4 71.96 2.85 1.3123 4 8 6 72.25 1.58 1.3077 8 0 2 72.25 1.03 1.3077 0 6 13 72.76 1.67 1.2998 -2 10 4 73.26 2.00 1.2920 4 2 13 73.27 2.18 1.2920 0 0 16 73.36 3.35 1.2906 4 4 12 73.68 2.54 1.2858 2 10 4 73.90 1.30 1.2824 -8 0 6 74.86 2.79 1.2683 -2 4 15 75.03 1.45 1.2660 8 2 3 75.84 1.17 1.2544 -2 10 6 76.04 1.53 1.2517 -4 4 14 76.47 1.70 1.2457 4 0 14 76.79 1.05 1.2413 -6 0 13 77.07 1.50 1.2374 -8 2 7 77.59 1.63 1.2304 -2 6 14 77.60 1.01 1.2303 -8 0 8 78.17 1.19 1.2227 8 4 2 78.49 1.23 1.2185 0 8 12 78.87 7.37 1.2137 -4 8 10 79.02 1.15 1.2117 2 2 16 79.79 1.11 1.2020 -8 4 6 83.32 4.55 1.1598 4 8 10 84.72 4.09 1.1442 8 0 8 86.93 1.31 1.1207 2 12 1 88.43 1.45 1.1055 2 12 3 88.69 3.39 1.1029 -8 0 12 88.75 2.11 1.1023 2 4 17 89.97 2.41 1.0906 -4 0 18 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.