Barytocalcite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120099 Dickens B, Bowen J S Journal of Research of the National Bureau of Standards - Physics and Chemistry 75A (1971) 197-203 The crystal structure of BaCa(CO3)2 (barytocalcite) Locality: Cumberland, England _database_code_amcsd 0013289 CELL PARAMETERS: 8.0990 5.2420 6.5440 90.000 105.950 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Ba 0.14740 0.25000 0.28824 1.000 0.691 Ca 0.62320 0.25000 0.19855 1.000 0.565 C 0.89720 0.75000 0.24830 1.000 0.682 C 0.61490 0.25000 0.74680 1.000 0.659 O 0.00570 0.75000 0.13930 1.000 1.177 O 0.84570 0.96200 0.30890 1.000 1.170 O 0.63830 0.25000 0.56440 1.000 1.599 O 0.60660 0.46040 0.84740 1.000 0.928 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 4 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 41.94519628 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.36 18.21 7.7872 1 0 0 14.08 1.11 6.2921 0 0 1 15.48 6.81 5.7229 -1 0 1 20.42 16.89 4.3485 1 1 0 20.44 23.15 4.3451 1 0 1 22.07 44.65 4.0275 0 1 1 23.01 15.28 3.8655 -1 1 1 23.33 19.01 3.8128 -2 0 1 27.51 10.63 3.2429 -1 0 2 28.37 41.89 3.1460 0 0 2 28.56 100.00 3.1257 2 1 0 30.13 1.90 2.9662 2 0 1 33.21 2.33 2.6975 0 1 2 33.53 5.58 2.6724 -3 0 1 34.21 17.60 2.6210 0 2 0 34.55 3.74 2.5957 3 0 0 34.75 7.39 2.5816 2 1 1 35.75 27.37 2.5116 -2 1 2 36.16 3.94 2.4841 1 2 0 37.75 8.73 2.3830 -1 2 1 37.78 20.61 2.3813 1 1 2 37.79 7.19 2.3808 -3 1 1 38.42 4.05 2.3431 -3 0 2 40.18 4.67 2.2443 1 2 1 41.39 1.71 2.1813 -1 0 3 41.57 1.22 2.1726 2 0 2 41.82 26.61 2.1599 -2 2 1 42.25 4.52 2.1391 -3 1 2 43.00 8.20 2.1036 -2 0 3 44.44 13.80 2.0384 -1 2 2 44.74 8.80 2.0256 3 1 1 45.01 11.28 2.0139 -1 1 3 45.02 9.56 2.0137 0 2 2 45.18 14.24 2.0070 2 1 2 46.22 14.26 1.9641 2 2 1 46.64 7.36 1.9473 0 1 3 46.66 11.37 1.9468 4 0 0 47.67 5.63 1.9076 -3 0 3 47.71 6.38 1.9064 -4 0 2 47.92 4.43 1.8984 1 0 3 48.21 9.84 1.8877 -4 1 1 48.65 1.08 1.8714 1 2 2 49.42 1.16 1.8443 3 2 0 49.97 1.87 1.8250 4 1 0 51.18 1.64 1.7850 1 1 3 51.43 2.63 1.7768 3 0 2 52.91 1.31 1.7304 4 0 1 53.77 1.22 1.7049 1 3 0 54.50 8.05 1.6836 0 3 1 55.96 2.91 1.6432 4 1 1 56.06 5.19 1.6405 -2 2 3 56.40 1.75 1.6313 -1 0 4 57.80 5.22 1.5952 -4 1 3 57.84 6.25 1.5942 2 3 0 58.12 1.19 1.5871 2 1 3 59.11 3.67 1.5628 4 2 0 59.69 3.18 1.5490 -2 1 4 59.98 2.50 1.5424 -3 2 3 60.01 6.07 1.5417 -4 2 2 60.19 2.34 1.5375 1 2 3 61.32 1.81 1.5118 -5 1 2 61.55 1.39 1.5066 0 1 4 61.60 1.32 1.5055 2 3 1 62.18 1.82 1.4929 5 1 0 62.26 4.04 1.4913 -2 3 2 62.62 3.21 1.4836 -3 1 4 62.64 1.97 1.4831 4 0 2 63.23 3.69 1.4707 3 2 2 63.62 4.57 1.4626 1 3 2 63.62 2.23 1.4625 -3 3 1 64.32 1.79 1.4484 3 0 3 64.53 2.14 1.4441 4 2 1 65.21 1.27 1.4307 -4 0 4 65.59 1.12 1.4233 5 0 1 66.21 3.03 1.4115 1 1 4 66.52 1.29 1.4056 2 2 3 66.64 1.40 1.4034 -5 1 3 66.79 1.86 1.4007 -3 3 2 67.04 2.30 1.3961 3 1 3 67.65 2.98 1.3850 -1 2 4 68.06 2.02 1.3775 -5 2 1 68.64 2.07 1.3674 3 3 1 68.85 2.08 1.3637 -1 3 3 68.97 2.06 1.3616 2 3 2 69.50 1.34 1.3525 -5 2 2 69.72 1.43 1.3488 0 2 4 70.09 1.97 1.3425 0 3 3 71.31 3.49 1.3225 -4 3 1 72.07 3.21 1.3105 0 4 0 73.08 3.10 1.2948 -6 1 2 74.12 1.40 1.2793 1 2 4 74.16 1.45 1.2787 -3 0 5 74.68 1.58 1.2709 -6 0 3 75.33 3.12 1.2616 -1 1 5 75.46 2.49 1.2598 6 1 0 75.74 3.73 1.2558 -4 2 4 75.82 1.01 1.2547 1 4 1 76.10 1.63 1.2508 5 2 1 76.93 1.93 1.2393 -2 4 1 77.66 1.95 1.2295 4 3 1 77.68 1.22 1.2292 5 1 2 78.76 1.16 1.2150 -1 4 2 79.18 2.59 1.2097 0 4 2 79.23 1.43 1.2090 -4 3 3 80.14 1.52 1.1976 -6 2 1 80.61 1.03 1.1918 1 0 5 80.88 1.73 1.1885 -2 3 4 82.92 1.52 1.1643 -5 2 4 83.46 1.56 1.1582 -3 3 4 84.26 1.91 1.1492 -3 2 5 84.80 1.71 1.1433 -6 1 4 85.23 1.07 1.1386 4 2 3 86.71 1.56 1.1229 1 3 4 87.17 1.54 1.1182 -5 1 5 87.75 1.48 1.1123 -2 4 3 89.42 1.27 1.0958 3 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.