Calcioancylite-(Nd) Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130005 Orlandi P, Pasero M, Vezzalini G European Journal of Mineralogy 2 (1990) 413-418 Calcio-ancylite-(Nd), a new REE-carbonate from Baveno, Italy Locality: Baveno, Italy _database_code_amcsd 0006385 CELL PARAMETERS: 4.9940 8.5000 7.2640 90.001 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: Pm ATOM X Y Z OCCUPANCY ISO(B) Nd 0.25000 0.33990 0.35240 0.225 1.042 Ce 0.25000 0.33990 0.35240 0.160 1.042 Sm 0.25000 0.33990 0.35240 0.083 1.042 Gd 0.25000 0.33990 0.35240 0.070 1.042 Y 0.25000 0.33990 0.35240 0.065 1.042 Pr 0.25000 0.33990 0.35240 0.037 1.042 La 0.25000 0.33990 0.35240 0.035 1.042 Dy 0.25000 0.33990 0.35240 0.017 1.042 Tm 0.25000 0.33990 0.35240 0.007 1.042 Ca 0.25000 0.33990 0.35240 0.300 1.042 Nd 0.25000 0.16770 0.85170 0.130 1.176 Ce 0.25000 0.16770 0.85170 0.092 1.176 Sm 0.25000 0.16770 0.85170 0.048 1.176 Gd 0.25000 0.16770 0.85170 0.040 1.176 Y 0.25000 0.16770 0.85170 0.037 1.176 Pr 0.25000 0.16770 0.85170 0.022 1.176 La 0.25000 0.16770 0.85170 0.020 1.176 Dy 0.25000 0.16770 0.85170 0.010 1.176 Tm 0.25000 0.16770 0.85170 0.004 1.176 Ca 0.25000 0.16770 0.85170 0.596 1.176 Nd 0.75000 0.66090 0.64480 0.203 0.805 Ce 0.75000 0.66090 0.64480 0.145 0.805 Sm 0.75000 0.66090 0.64480 0.075 0.805 Gd 0.75000 0.66090 0.64480 0.063 0.805 Y 0.75000 0.66090 0.64480 0.059 0.805 Pr 0.75000 0.66090 0.64480 0.034 0.805 La 0.75000 0.66090 0.64480 0.032 0.805 Dy 0.75000 0.66090 0.64480 0.016 0.805 Tm 0.75000 0.66090 0.64480 0.007 0.805 Ca 0.75000 0.66090 0.64480 0.367 0.805 Nd 0.75000 0.84400 0.14450 0.321 0.647 Ce 0.75000 0.84400 0.14450 0.229 0.647 Sm 0.75000 0.84400 0.14450 0.118 0.647 Gd 0.75000 0.84400 0.14450 0.100 0.647 Y 0.75000 0.84400 0.14450 0.093 0.647 Pr 0.75000 0.84400 0.14450 0.054 0.647 La 0.75000 0.84400 0.14450 0.050 0.647 Dy 0.75000 0.84400 0.14450 0.025 0.647 Tm 0.75000 0.84400 0.14450 0.011 0.647 C 0.75000 0.19100 0.17700 1.000 1.342 C 0.75000 0.31200 0.69900 1.000 1.342 C 0.25000 0.81700 0.80500 1.000 0.553 C 0.25000 0.68700 0.31400 1.000 0.869 O 0.75000 0.32500 0.27200 1.000 0.947 O 0.75000 0.19400 0.79000 1.000 0.632 O 0.25000 0.69500 0.70500 1.000 2.606 O 0.25000 0.83100 0.24100 1.000 2.211 O 0.52900 0.12500 0.14300 1.000 1.184 O 0.52000 0.38300 0.64900 1.000 1.421 O 0.48000 0.88500 0.84700 1.000 1.816 O 0.47300 0.62200 0.35300 1.000 1.658 O 0.25000 0.41200 0.03600 1.000 1.816 O 0.25000 0.08200 0.52600 1.000 1.263 O 0.75000 0.59000 0.98100 1.000 1.579 O 0.75000 0.89900 0.46300 1.000 1.184 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 7 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 27.69808366 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.41 4.52 8.5000 0 1 0 12.18 5.39 7.2640 0 0 1 16.05 28.27 5.5223 0 -1 1 16.05 30.30 5.5222 0 1 1 17.76 2.45 4.9940 1 0 0 20.63 100.00 4.3058 1 1 0 20.90 36.00 4.2500 0 2 0 21.59 2.91 4.1153 1 0 1 24.03 35.32 3.7040 1 -1 1 24.03 36.10 3.7040 1 1 1 24.26 22.44 3.6683 0 -2 1 24.26 22.77 3.6682 0 2 1 24.51 15.96 3.6320 0 0 2 26.69 19.97 3.3399 0 -1 2 26.69 19.59 3.3399 0 1 2 30.23 11.15 2.9564 1 -2 1 30.23 10.82 2.9564 1 2 1 30.43 83.72 2.9373 1 0 2 32.24 1.39 2.7762 1 -1 2 32.43 3.90 2.7611 0 -2 2 32.43 3.79 2.7611 0 2 2 33.96 19.21 2.6397 0 -3 1 33.96 19.16 2.6396 0 3 1 35.97 34.38 2.4970 2 0 0 36.46 6.43 2.4643 1 3 0 37.21 10.88 2.4164 1 -2 2 37.21 10.86 2.4164 1 2 2 38.58 26.61 2.3337 1 -3 1 38.58 26.53 2.3337 1 3 1 38.67 16.58 2.3287 0 -1 3 38.67 16.72 2.3287 0 1 3 41.44 1.09 2.1787 1 0 3 41.96 11.41 2.1529 2 2 0 42.54 17.14 2.1250 0 4 0 42.85 3.35 2.1105 1 -1 3 42.85 3.52 2.1105 1 1 3 42.99 1.32 2.1039 0 -2 3 42.99 1.21 2.1038 0 2 3 43.86 30.39 2.0642 2 -2 1 43.86 30.31 2.0642 2 2 1 44.01 2.33 2.0576 2 0 2 44.42 7.08 2.0395 0 -4 1 44.42 7.01 2.0395 0 4 1 45.35 25.19 1.9999 2 -1 2 45.35 24.89 1.9999 2 1 2 46.86 16.16 1.9388 1 -2 3 46.86 16.07 1.9388 1 2 3 48.20 6.26 1.8881 1 -4 1 48.20 6.31 1.8881 1 4 1 49.20 1.79 1.8520 2 -2 2 49.20 1.88 1.8520 2 2 2 49.52 15.34 1.8408 0 -3 3 49.52 15.48 1.8407 0 3 3 50.24 7.88 1.8160 0 0 4 50.30 5.94 1.8140 2 -3 1 50.30 6.06 1.8140 2 3 1 51.46 1.42 1.7759 0 -1 4 51.46 1.43 1.7759 0 1 4 53.02 3.61 1.7272 1 -3 3 53.02 4.05 1.7271 1 3 3 53.20 6.35 1.7217 1 -4 2 53.20 6.31 1.7217 1 4 2 53.71 6.14 1.7067 1 0 4 53.83 3.60 1.7030 2 -1 3 53.83 3.66 1.7030 2 1 3 54.87 8.47 1.6733 1 -1 4 54.87 8.27 1.6733 1 1 4 55.17 1.14 1.6649 2 -3 2 55.17 1.05 1.6649 2 3 2 56.32 8.80 1.6336 3 1 0 56.90 3.32 1.6183 2 4 0 57.24 8.18 1.6093 1 5 0 57.26 2.53 1.6089 2 -2 3 57.26 2.51 1.6089 2 2 3 57.85 1.76 1.5938 3 -1 1 57.85 1.90 1.5938 3 1 1 58.43 4.87 1.5796 2 -4 1 58.43 4.74 1.5796 2 4 1 60.09 3.35 1.5397 0 -5 2 60.09 3.34 1.5397 0 5 2 60.90 2.98 1.5213 1 -4 3 60.90 3.10 1.5212 1 4 3 61.14 2.47 1.5159 3 -2 1 61.14 2.41 1.5159 3 2 1 61.25 7.16 1.5133 3 0 2 62.71 7.87 1.4817 2 -3 3 62.71 7.98 1.4816 2 3 3 63.32 2.48 1.4687 2 0 4 64.37 2.71 1.4472 2 -1 4 64.37 2.68 1.4472 2 1 4 64.98 1.26 1.4353 3 3 0 65.47 1.81 1.4256 3 -2 2 65.47 1.84 1.4256 3 2 2 65.94 3.69 1.4167 0 6 0 66.39 3.92 1.4081 3 -3 1 66.39 3.87 1.4081 3 3 1 67.47 1.13 1.3881 2 -2 4 67.47 1.05 1.3881 2 2 4 67.89 1.57 1.3806 0 -4 4 67.89 1.53 1.3805 0 4 4 67.94 1.57 1.3797 2 -5 1 67.94 1.26 1.3797 2 5 1 68.12 1.93 1.3766 1 -1 5 68.12 2.09 1.3766 1 1 5 68.22 1.08 1.3747 0 -2 5 68.22 1.06 1.3747 0 2 5 70.81 1.09 1.3306 1 4 4 72.06 6.10 1.3106 2 -5 2 72.06 6.13 1.3106 2 5 2 72.39 4.90 1.3054 3 -2 3 72.39 4.88 1.3054 3 2 3 73.42 1.41 1.2896 3 -4 1 73.42 1.41 1.2896 3 4 1 74.34 4.95 1.2760 1 -6 2 74.34 5.09 1.2760 1 6 2 76.05 5.60 1.2515 1 -3 5 76.05 5.57 1.2515 1 3 5 76.26 4.98 1.2485 4 0 0 77.42 1.25 1.2327 3 -4 2 77.42 1.23 1.2327 3 4 2 77.46 5.07 1.2322 2 6 0 77.84 1.38 1.2271 3 0 4 78.74 1.09 1.2154 2 -5 3 78.74 1.12 1.2154 2 5 3 78.80 2.95 1.2145 3 -1 4 78.80 2.89 1.2145 3 1 4 79.10 1.86 1.2107 0 0 6 79.59 3.21 1.2044 1 -5 4 79.59 3.19 1.2044 1 5 4 79.61 3.92 1.2043 2 -2 5 79.61 3.88 1.2043 2 2 5 80.00 1.31 1.1993 0 -4 5 80.00 1.31 1.1993 0 4 5 80.12 1.15 1.1979 4 2 0 80.81 3.26 1.1894 3 5 0 81.42 1.65 1.1819 4 -2 1 81.42 1.63 1.1819 4 2 1 81.59 1.11 1.1799 1 7 0 81.87 2.71 1.1766 1 0 6 82.48 1.84 1.1695 4 -1 2 82.48 1.84 1.1695 4 1 2 82.82 1.40 1.1655 1 -1 6 82.82 1.47 1.1655 1 1 6 82.90 1.24 1.1646 1 -7 1 82.90 1.24 1.1646 1 7 1 83.97 1.12 1.1525 3 -4 3 83.97 1.15 1.1525 3 4 3 84.04 1.31 1.1516 0 -7 2 84.04 1.32 1.1516 0 7 2 86.17 1.65 1.1286 4 -3 1 86.17 1.67 1.1286 4 3 1 87.29 1.12 1.1170 0 -6 4 87.29 1.10 1.1170 0 6 4 87.84 1.02 1.1114 2 -5 4 88.95 1.59 1.1003 4 -1 3 88.95 1.60 1.1003 4 1 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.