Atencioite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060893 Rastsvetaeva R K, Barinova A V, Chukanov N V, Pietraszko A Doklady Chemistry 398 (2004) 191-195 Crystal structure of a magnesium-rich triclinic analogue of greifensteinite Locality: Galileia, Minas Gerais, Brazil _database_code_amcsd 0019973 CELL PARAMETERS: 6.6656 9.8650 9.9070 73.605 85.209 86.912 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.74570 0.26050 0.73820 1.000 1.180 Fe 0.00000 0.00000 0.00000 0.500 1.390 Mn 0.00000 0.00000 0.00000 0.200 1.390 Al 0.00000 0.00000 0.00000 0.100 1.390 Mg 0.50000 0.00000 0.00000 0.200 1.600 Mg 0.49250 0.99340 0.66360 0.550 1.100 Fe 0.49250 0.99340 0.66360 0.250 1.100 Fe 0.49250 0.99340 0.66360 0.200 1.100 Fe -0.00210 0.66740 0.99040 0.550 1.330 Mg -0.00210 0.66740 0.99040 0.450 1.330 P 0.24690 0.27030 0.72520 1.000 0.910 P 0.48000 0.69620 0.93040 1.000 0.880 P -0.02450 0.93220 0.69730 1.000 0.790 Be 0.69800 0.51300 0.15300 1.000 1.400 Be 0.80800 0.84360 0.49400 1.000 0.800 O 0.20120 0.96020 0.32640 1.000 0.900 O 0.70000 0.32670 0.95910 1.000 1.100 O 0.44870 0.61990 0.81730 1.000 1.200 O 0.32590 0.36570 0.99370 1.000 1.200 O 0.66710 0.58730 0.28100 1.000 1.400 O 0.42140 0.16220 0.75390 1.000 1.200 O 0.06970 0.23000 0.84090 1.000 1.300 O 0.50590 0.85410 0.85960 1.000 1.000 O 0.17370 0.00370 0.63090 1.000 1.100 O 0.15730 0.28140 0.58480 1.000 1.300 O 0.93830 0.81730 0.62630 1.000 1.200 O -0.00040 0.13570 0.14180 1.000 1.200 OH 0.56130 0.86300 0.53790 1.000 0.900 OH 0.93490 0.46360 0.13700 1.000 1.200 Wa 0.72040 0.04080 0.95710 1.000 2.300 O 0.21890 0.48870 0.32680 1.000 1.500 O 0.27400 0.67140 0.51530 1.000 2.100 H -0.19400 0.57300 -0.41500 1.000 3.000 H -0.31500 0.54600 -0.27600 1.000 3.000 H 0.79900 0.28900 0.45400 1.000 3.000 H 0.76700 0.40000 0.51000 1.000 3.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 5.203656614 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.33 100.00 9.4800 0 0 1 9.35 51.41 9.4591 0 1 0 13.34 10.00 6.6390 1 0 0 14.96 77.73 5.9205 0 -1 1 15.74 3.65 5.6300 1 0 1 16.55 5.59 5.3549 -1 1 0 18.45 16.92 4.8094 0 1 2 18.48 12.83 4.8012 0 2 1 18.76 4.00 4.7296 0 2 0 19.84 3.96 4.4739 1 -1 1 20.34 11.73 4.3654 -1 -1 1 22.25 3.41 3.9947 1 0 2 22.55 4.30 3.9433 0 2 2 23.22 1.22 3.8310 0 -1 2 23.44 1.65 3.7956 -1 2 0 23.60 1.51 3.7701 -1 2 1 23.79 3.76 3.7407 -1 1 2 26.33 17.72 3.3845 1 -1 2 26.85 2.73 3.3200 1 -2 1 26.86 5.66 3.3195 2 0 0 26.93 21.09 3.3110 -1 -2 1 27.14 5.09 3.2854 0 1 3 27.20 1.91 3.2785 0 3 1 27.84 9.62 3.2051 2 0 1 28.21 3.44 3.1637 2 1 0 28.24 32.39 3.1600 0 0 3 28.26 48.63 3.1579 2 1 1 28.30 30.21 3.1530 0 3 0 28.78 20.10 3.1017 -2 1 0 29.13 25.24 3.0655 -2 0 1 29.28 10.67 3.0500 0 2 3 29.29 2.94 3.0496 1 1 3 29.32 19.79 3.0466 0 3 2 30.09 47.24 2.9698 -2 1 1 30.19 3.33 2.9602 0 -2 2 30.45 4.94 2.9357 1 0 3 30.55 9.63 2.9264 2 -1 1 31.11 2.49 2.8746 -1 3 1 31.16 3.63 2.8705 1 2 3 31.21 9.38 2.8654 -2 -1 1 31.36 7.35 2.8525 2 1 2 31.39 7.98 2.8497 -1 1 3 31.71 9.19 2.8221 2 2 1 31.79 7.74 2.8150 2 0 2 32.23 3.32 2.7774 -1 0 3 32.28 35.07 2.7735 0 -1 3 32.33 41.11 2.7693 0 -3 1 32.46 1.99 2.7585 2 2 0 32.82 1.51 2.7288 1 -2 2 33.28 4.20 2.6920 -1 3 2 33.45 1.10 2.6791 -1 -2 2 33.47 1.11 2.6774 -2 2 0 34.06 1.58 2.6323 -2 0 2 34.11 59.96 2.6288 0 3 3 34.15 1.82 2.6255 -2 1 2 35.02 2.91 2.5623 -1 -3 1 35.20 3.74 2.5496 1 -3 1 35.75 1.86 2.5115 2 -2 1 36.61 1.53 2.4549 -2 -1 2 36.82 2.01 2.4413 2 1 3 36.86 2.34 2.4385 -2 2 2 37.40 6.18 2.4047 0 2 4 37.43 2.77 2.4028 2 3 1 37.46 7.10 2.4006 0 4 2 37.88 2.20 2.3749 2 0 3 37.97 6.02 2.3700 0 0 4 38.05 4.02 2.3648 0 4 0 38.42 3.13 2.3427 0 -2 3 38.45 6.52 2.3411 0 -3 2 38.76 1.63 2.3232 2 3 0 39.45 2.92 2.2842 1 0 4 39.74 1.23 2.2682 -2 3 1 40.06 1.66 2.2508 -2 3 0 40.07 7.55 2.2503 1 4 0 40.32 6.17 2.2370 2 -2 2 40.35 5.17 2.2354 1 -2 3 40.74 12.37 2.2145 0 3 4 40.78 9.97 2.2126 0 4 3 40.81 2.22 2.2114 -2 0 3 41.03 10.29 2.1998 -1 -3 2 41.22 17.38 2.1899 3 0 1 41.34 1.50 2.1839 -1 -2 3 41.35 2.46 2.1833 -1 0 4 41.37 7.94 2.1827 -2 -2 2 41.62 6.74 2.1701 3 1 0 41.75 1.04 2.1636 -2 3 2 41.80 1.22 2.1611 0 -1 4 41.97 1.93 2.1527 2 3 3 42.00 1.03 2.1511 1 4 3 42.61 1.25 2.1218 -3 0 1 42.66 2.32 2.1192 2 -3 1 43.48 1.68 2.0815 3 1 2 43.90 6.40 2.0624 3 0 2 44.04 1.86 2.0563 -3 -1 1 44.16 3.43 2.0507 -1 4 3 44.25 7.06 2.0468 -1 3 4 44.53 4.74 2.0348 2 2 4 44.66 2.35 2.0293 3 2 0 44.85 2.37 2.0209 -1 -1 4 45.07 3.57 2.0115 2 4 2 45.41 5.63 1.9974 2 0 4 45.82 1.85 1.9805 -3 2 0 45.83 1.27 1.9799 -2 3 3 45.99 4.88 1.9735 0 -3 3 46.03 1.02 1.9716 0 4 4 46.13 1.12 1.9679 0 1 5 46.24 1.23 1.9634 0 5 1 46.44 7.26 1.9555 2 4 0 46.46 1.05 1.9546 3 -1 2 46.61 2.36 1.9485 2 -2 3 47.08 2.38 1.9302 -2 4 1 47.27 1.20 1.9228 2 3 4 47.39 2.74 1.9184 3 -2 1 47.46 2.16 1.9155 0 -2 4 47.52 1.66 1.9134 0 -4 2 47.53 2.33 1.9131 -3 -2 1 47.67 1.01 1.9077 1 5 1 47.71 2.94 1.9062 -2 1 4 47.80 2.88 1.9027 -2 -3 2 48.27 1.64 1.8853 3 3 1 48.28 2.09 1.8851 -2 4 2 48.64 1.11 1.8719 0 3 5 48.68 2.31 1.8704 -2 2 4 48.99 1.08 1.8593 3 3 2 49.41 1.15 1.8445 -1 5 2 50.76 4.49 1.7985 2 -4 1 51.03 1.96 1.7897 -1 0 5 51.75 2.32 1.7664 0 -1 5 51.80 4.09 1.7651 -2 -1 4 51.85 2.75 1.7632 0 -5 1 51.87 9.26 1.7628 2 4 4 51.92 1.03 1.7611 -1 3 5 52.08 4.01 1.7560 2 1 5 52.12 1.10 1.7548 -3 0 3 52.22 1.52 1.7518 -3 -2 2 52.77 2.57 1.7347 -3 -3 1 52.79 1.01 1.7343 0 4 5 52.97 2.81 1.7287 -3 3 2 53.05 4.29 1.7264 2 5 1 53.16 1.31 1.7229 3 -3 1 53.42 4.84 1.7151 2 -3 3 54.05 3.82 1.6966 2 3 5 54.54 2.20 1.6826 2 5 3 54.55 1.36 1.6823 0 -3 4 54.58 1.05 1.6815 0 -4 3 54.69 4.72 1.6783 3 0 4 54.69 3.76 1.6782 -2 -3 3 55.34 1.41 1.6600 2 -4 2 55.35 12.68 1.6597 4 0 0 55.50 2.15 1.6557 -2 5 1 55.93 5.29 1.6440 1 -3 4 55.97 1.49 1.6428 -1 4 5 55.98 8.63 1.6427 0 2 6 56.00 1.59 1.6420 3 4 0 56.08 1.69 1.6399 3 3 4 56.11 10.84 1.6392 0 6 2 56.23 2.77 1.6359 -2 1 5 56.27 2.13 1.6347 -2 4 4 56.68 2.44 1.6241 -1 -4 3 56.92 2.42 1.6178 -1 -3 4 56.92 3.03 1.6177 3 -3 2 57.01 2.04 1.6154 -4 0 1 57.09 1.78 1.6132 1 6 2 57.49 3.98 1.6031 0 3 6 57.59 4.11 1.6004 0 6 3 57.74 1.53 1.5968 -4 1 1 58.41 1.62 1.5800 0 0 6 58.41 1.95 1.5799 -2 5 3 58.42 1.42 1.5797 -3 -2 3 58.52 2.02 1.5773 0 5 5 58.55 1.75 1.5765 0 6 0 58.64 1.22 1.5744 -3 4 2 58.75 2.05 1.5716 -2 3 5 58.80 1.85 1.5705 -1 6 2 59.11 1.72 1.5628 -3 0 4 60.23 1.64 1.5366 -4 2 1 60.29 1.20 1.5351 3 -4 1 60.61 1.53 1.5278 -4 1 2 61.20 1.43 1.5145 4 0 3 61.27 1.73 1.5130 -1 0 6 61.55 1.29 1.5067 4 3 2 61.85 1.48 1.5001 -3 3 4 62.01 1.92 1.4965 3 3 5 62.02 1.98 1.4964 2 3 6 62.25 1.88 1.4913 3 -3 3 62.40 1.48 1.4883 4 3 0 62.70 2.35 1.4817 2 6 3 62.84 1.57 1.4788 2 -2 5 63.36 1.75 1.4678 2 0 6 63.69 1.84 1.4611 4 3 3 63.80 3.37 1.4589 4 -1 3 64.24 2.40 1.4499 -4 3 0 64.26 1.88 1.4496 -2 -5 2 64.41 1.16 1.4465 2 -5 2 64.64 1.36 1.4419 2 6 0 64.83 1.12 1.4381 -2 6 1 65.34 1.90 1.4281 -4 0 3 65.35 4.86 1.4281 -4 -3 1 65.66 1.18 1.4220 -2 -2 5 65.80 1.01 1.4193 4 -3 1 66.30 1.04 1.4098 -1 -3 5 66.45 1.74 1.4069 -2 6 0 67.02 1.01 1.3964 0 1 7 67.27 1.18 1.3919 -4 -1 3 67.44 1.21 1.3887 -2 0 6 68.97 3.59 1.3616 3 -3 4 69.26 1.47 1.3565 3 3 6 69.35 1.27 1.3551 3 6 2 69.40 1.14 1.3543 0 0 7 69.50 1.13 1.3525 2 5 6 69.52 7.91 1.3521 -4 3 3 69.71 1.13 1.3489 3 -4 3 70.22 1.03 1.3403 -1 3 7 70.91 2.12 1.3290 -3 -4 3 71.25 1.24 1.3236 -4 4 2 71.59 1.89 1.3180 -3 -3 4 71.71 1.42 1.3161 -4 0 4 71.72 1.07 1.3160 -1 7 0 71.82 1.74 1.3144 0 6 6 71.91 1.38 1.3130 2 7 3 71.92 1.00 1.3127 -4 2 4 72.18 1.85 1.3088 -1 0 7 73.38 1.84 1.2903 2 4 7 74.03 1.33 1.2805 2 7 4 75.73 1.07 1.2560 -2 -2 6 76.56 1.29 1.2444 3 6 5 78.00 1.01 1.2250 3 -6 1 78.33 1.30 1.2207 4 2 6 79.79 1.23 1.2020 4 -3 4 79.83 2.16 1.2014 4 6 2 80.29 2.48 1.1957 4 5 5 80.46 1.17 1.1937 3 0 7 82.24 1.07 1.1722 -4 -4 3 85.65 1.13 1.1341 -4 6 2 86.92 1.31 1.1208 -4 2 6 88.09 1.10 1.1089 6 1 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.