data_global _chemical_name_mineral 'Albrechtschraufite' loop_ _publ_author_name 'Mereiter K' _journal_name_full 'Mineralogy and Petrology' _journal_volume 107 _journal_year 2013 _journal_page_first 179 _journal_page_last 188 _publ_section_title ; Description and crystal structure of albrechtschaufite, MgCa4F2[UO2(CO3)3]2*17-18H2O ; _database_code_amcsd 0018906 _chemical_compound_source 'Joachimsthal, Bohemia' _chemical_formula_sum 'Mg Ca4 F2 U2 O39.28 C6 H34.56' _cell_length_a 13.569 _cell_length_b 13.419 _cell_length_c 11.622 _cell_angle_alpha 115.82 _cell_angle_beta 107.61 _cell_angle_gamma 92.84 _cell_volume 1774.626 _exptl_crystal_density_diffrn 2.684 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Mg 0.41979 0.42236 0.02416 1.00000 0.01208 Ca1 0.48138 0.14003 -0.01359 1.00000 0.01200 Ca2 0.26561 0.28073 0.11208 1.00000 0.01607 Ca3 0.14312 0.49698 0.00952 1.00000 0.01470 Ca4 0.84563 -0.14801 0.60690 1.00000 0.02158 F1 0.42284 0.30237 0.07639 1.00000 0.01580 F2 0.28315 0.42011 0.04822 1.00000 0.01700 U1 0.78596 0.22272 0.02422 1.00000 0.01188 O1 0.74685 0.15651 -0.15750 1.00000 0.02270 O2 0.82393 0.28740 0.20660 1.00000 0.02470 C1 0.63670 0.36980 0.01250 1.00000 0.01330 O3 0.73351 0.39875 0.03040 1.00000 0.02190 O4 0.61109 0.27159 0.00150 1.00000 0.02010 O5 0.57073 0.43339 0.00700 1.00000 0.01590 C2 0.70970 0.00580 -0.00430 1.00000 0.01490 O6 0.65044 0.07884 -0.00280 1.00000 0.01870 O7 0.80697 0.03892 0.00970 1.00000 0.02090 O8 0.67681 -0.08996 -0.01980 1.00000 0.02000 C3 0.99990 0.30960 0.06240 1.00000 0.01560 O9 0.97519 0.21572 0.06430 1.00000 0.02120 O10 0.92175 0.36065 0.04830 1.00000 0.01980 O11 0.09083 0.34862 0.07370 1.00000 0.01760 U2 0.71226 0.02902 0.40906 1.00000 0.01376 O12 0.61179 0.02900 0.47980 1.00000 0.02740 O13 0.81365 0.02859 0.33900 1.00000 0.02360 C4 0.60960 0.15230 0.27970 1.00000 0.01980 O14 0.67760 0.19970 0.40220 1.00000 0.03370 O15 0.58873 0.04167 0.21630 1.00000 0.02130 O16 0.56460 0.20789 0.22350 1.00000 0.02320 C5 0.66720 -0.21500 0.25930 1.00000 0.01440 O17 0.61595 -0.15313 0.21350 1.00000 0.02030 O18 0.73345 -0.15961 0.38390 1.00000 0.02020 O19 0.65280 -0.32068 0.18880 1.00000 0.01820 C6 0.87800 0.13880 0.67110 1.00000 0.01810 O20 0.84375 0.03029 0.60600 1.00000 0.02300 O21 0.82359 0.19240 0.61300 1.00000 0.02360 O22 0.95725 0.18970 0.77920 1.00000 0.02510 OW1 0.49440 0.53980 0.23600 1.00000 0.03630 H1A 0.51220 0.60730 0.27450 1.00000 0.04400 H1B 0.51400 0.51840 0.29200 1.00000 0.04400 OW2 0.16162 0.16731 0.17310 1.00000 0.02130 H2A 0.16080 0.10280 0.12380 1.00000 0.02600 H2B 0.10300 0.17790 0.14990 1.00000 0.02600 OW3 0.39920 0.27700 0.31110 1.00000 0.03560 H3A 0.45580 0.26790 0.30580 1.00000 0.04300 H3B 0.38100 0.23620 0.33800 1.00000 0.04300 OW4 0.16557 0.17550 -0.12570 1.00000 0.02950 H4A 0.17770 0.11900 -0.17760 1.00000 0.03500 H4B 0.10490 0.17630 -0.15890 1.00000 0.03500 OW5 0.28960 0.45970 0.32240 1.00000 0.08400 H5A 0.28200 0.51830 0.32180 1.00000 0.10100 H5B 0.31130 0.47200 0.40050 1.00000 0.10100 OW6 0.03802 0.58768 0.15020 1.00000 0.02040 H6A 0.04320 0.65440 0.17700 1.00000 0.02400 H6B 0.05530 0.57720 0.21550 1.00000 0.02400 OW7 0.14060 0.36470 -0.22920 1.00000 0.03060 H7A 0.19970 0.36350 -0.22820 1.00000 0.03700 H7B 0.10960 0.38040 -0.28750 1.00000 0.03700 OW8 0.26404 0.63520 0.24510 1.00000 0.03160 H8A 0.23560 0.68260 0.28430 1.00000 0.03800 H8B 0.31920 0.66650 0.25270 1.00000 0.03800 OW9 0.95540 -0.27920 0.63100 1.00000 0.08240 H9A 0.00860 -0.26640 0.69340 1.00000 0.09900 H9B 0.95980 -0.32780 0.56270 1.00000 0.09900 OW10 0.96480 -0.14450 0.48490 1.00000 0.05650 H10A 0.02580 -0.11650 0.53110 1.00000 0.06800 H10B 0.96160 -0.20350 0.42180 1.00000 0.06800 OW11 0.99140 -0.01990 0.81230 1.00000 0.03790 H11A 0.04560 -0.02680 0.85720 1.00000 0.04600 H11B 0.99740 0.04510 0.82890 1.00000 0.04600 OW12 0.68160 -0.09630 0.64870 1.00000 0.03870 H12A 0.63110 -0.11940 0.57950 1.00000 0.04600 H12B 0.68290 -0.03130 0.69620 1.00000 0.04600 OW13 0.73010 -0.32980 0.46980 1.00000 0.08890 H13A 0.68720 -0.35250 0.39450 1.00000 0.10700 H13B 0.72740 -0.37880 0.49100 1.00000 0.10700 Wat14 0.46930 0.78330 0.34480 1.00000 0.07290 Wat15 0.91320 0.52590 0.39040 1.00000 0.13000 Wat16 0.65690 0.43760 0.36950 1.00000 0.17000 Wat17 0.12800 0.59980 0.42240 1.00000 0.09760 Wat18 0.51180 0.51300 0.45820 0.28000 7.09900 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mg 0.01030 0.01060 0.01960 0.00330 0.00710 0.00950 Ca1 0.01010 0.01000 0.01760 0.00278 0.00448 0.00830 Ca2 0.01400 0.01720 0.02420 0.00480 0.00920 0.01420 Ca3 0.01090 0.01290 0.02440 0.00482 0.00790 0.01100 Ca4 0.01980 0.02260 0.02410 0.00670 0.00670 0.01320 F1 0.01630 0.01460 0.02510 0.00750 0.01080 0.01400 F2 0.01380 0.01780 0.02920 0.00820 0.01250 0.01590 U1 0.00929 0.00999 0.02019 0.00339 0.00647 0.00949 O1 0.02350 0.02240 0.02390 0.00460 0.00900 0.01220 O2 0.02390 0.02480 0.02460 0.00480 0.00820 0.01140 C1 0.01060 0.01340 0.01960 0.00280 0.00720 0.00980 O3 0.01170 0.01890 0.04690 0.00720 0.01480 0.02240 O4 0.01330 0.01420 0.04100 0.00510 0.01200 0.01810 O5 0.01200 0.01420 0.02920 0.00740 0.00970 0.01480 C2 0.01430 0.01450 0.02090 0.00440 0.00790 0.01160 O6 0.01260 0.01620 0.03440 0.00680 0.01120 0.01600 O7 0.01230 0.01730 0.04170 0.00640 0.01250 0.01920 O8 0.01750 0.01260 0.03720 0.00540 0.01400 0.01510 C3 0.01370 0.01390 0.02360 0.00310 0.00940 0.01080 O9 0.01330 0.01890 0.04330 0.00750 0.01220 0.02290 O10 0.01230 0.01830 0.03880 0.00770 0.01220 0.01950 O11 0.01080 0.01770 0.02940 0.00400 0.00910 0.01420 U2 0.01459 0.01152 0.01319 0.00350 0.00292 0.00546 O12 0.02480 0.03150 0.02750 0.00800 0.01240 0.01310 O13 0.02280 0.02210 0.02190 0.00270 0.00950 0.00620 C4 0.02390 0.01680 0.01900 0.00970 0.00560 0.00950 O14 0.04920 0.01590 0.02000 0.00900 -0.00530 0.00640 O15 0.02330 0.01440 0.01960 0.00380 0.00140 0.00670 O16 0.02800 0.02120 0.02190 0.01220 0.00580 0.01280 C5 0.01240 0.01440 0.01710 0.00200 0.00450 0.00850 O17 0.02210 0.01270 0.01830 0.00300 -0.00100 0.00640 O18 0.02360 0.01470 0.01570 0.00360 -0.00040 0.00660 O19 0.02140 0.01060 0.01950 0.00380 0.00490 0.00610 C6 0.01920 0.01640 0.01660 0.00410 0.00600 0.00620 O20 0.02650 0.01500 0.01860 0.00270 -0.00050 0.00620 O21 0.02860 0.01510 0.01820 0.00380 0.00090 0.00530 O22 0.01900 0.02230 0.02030 0.00290 -0.00060 0.00360 OW1 0.04450 0.02470 0.02620 0.00140 0.00220 0.00820 OW2 0.01680 0.02150 0.03130 0.00750 0.00990 0.01620 OW3 0.02880 0.04650 0.04140 0.01110 0.01340 0.02850 OW4 0.02370 0.02420 0.03070 0.01100 0.00650 0.00620 OW5 0.13500 0.06700 0.03030 0.06600 0.01300 0.01350 OW6 0.01880 0.01710 0.02470 0.00400 0.00790 0.00950 OW7 0.02390 0.03540 0.03120 0.01120 0.01000 0.01400 OW8 0.02310 0.02670 0.03420 0.00530 0.01020 0.00540 OW9 0.09300 0.08100 0.03980 0.06400 -0.00100 0.01200 OW10 0.02830 0.08200 0.03580 -0.00070 0.01430 0.00720 OW11 0.03010 0.03240 0.04250 -0.00320 -0.00360 0.02210 OW12 0.04190 0.04610 0.04480 0.01650 0.02310 0.02990 OW13 0.06100 0.04200 0.13200 -0.01280 -0.01000 0.04600 Wat14 0.05600 0.04700 0.12900 0.01490 0.05400 0.03800 Wat15 0.25200 0.04400 0.06000 0.03200 0.03100 0.01100 Wat16 0.26400 0.04200 0.11900 -0.03000 -0.02300 0.03300 Wat17 0.09600 0.11500 0.09000 -0.01600 0.01800 0.06900