data_global _chemical_name_mineral 'Becquerelite' loop_ _publ_author_name 'Burns P C' 'Li Y' _journal_name_full 'American Mineralogist' _journal_volume 87 _journal_year 2002 _journal_page_first 550 _journal_page_last 557 _publ_section_title ; The structures of becquerelite and Sr-exchanged becquerelite ; _database_code_amcsd 0002789 _chemical_formula_sum 'U6 Ca O30 H22' _cell_length_a 13.8527 _cell_length_b 12.3929 _cell_length_c 14.9297 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2563.058 _exptl_crystal_density_diffrn 5.106 _symmetry_space_group_name_H-M 'P n 21 a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,y,1/2-z' '1/2-x,1/2+y,1/2+z' '-x,1/2+y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv U1 0.91040 0.44040 0.74170 0.00950 U2 0.87170 0.75130 0.75250 0.00960 U3 0.90580 0.05970 0.74930 0.00870 U4 0.62670 0.24790 0.72210 0.00870 U5 0.65740 0.56140 0.70870 0.01030 U6 0.65150 0.93330 0.71120 0.00920 Ca 0.95720 0.42210 0.46560 0.01750 O1 0.94630 0.45700 0.62640 0.01750 O2 0.86900 0.41800 0.85230 0.02860 O3 0.92650 0.76680 0.64450 0.02190 O4 0.82210 0.74300 0.86270 0.01770 O5 0.94110 0.02900 0.63450 0.01370 O6 0.87080 0.09400 0.86110 0.01940 O7 0.60370 0.25000 0.60350 0.01950 O8 0.65690 0.24900 0.83880 0.02090 O9 0.66310 0.55000 0.58950 0.01690 O10 0.64770 0.58000 0.82660 0.02900 O11 0.66790 0.95100 0.59290 0.01610 O12 0.62630 0.90400 0.82800 0.01550 O13 0.81790 0.58500 0.71900 0.01850 O14 0.06540 0.41500 0.77580 0.01380 O15 0.80800 0.91600 0.74290 0.01270 O16 0.56290 0.08400 0.72320 0.01790 O-H1 0.99040 0.62000 0.80240 0.01370 O-H2 0.94960 0.24400 0.71990 0.01570 O-H3 0.75610 0.37900 0.69240 0.01090 O-H4 0.69590 0.74800 0.68390 0.01620 O-H5 0.98580 0.88220 0.80770 0.00840 O-H6 0.75540 0.12600 0.69390 0.01100 Wat1 0.88970 0.60500 0.48700 0.02300 Wat2 0.12300 0.41200 0.52230 0.03140 Wat3 0.94690 0.24500 0.52200 0.02610 Wat4 0.77700 0.38800 0.49800 0.02560 Wat5 0.69830 0.75800 0.49780 0.03910 Wat6 0.97700 0.88600 0.98300 0.06330 Wat7 0.54500 0.09100 0.47700 0.03850 Wat8 0.78290 0.12500 0.50500 0.02650 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 U1 0.00720 0.00870 0.01270 0.00110 -0.00090 0.00080 U2 0.00790 0.00680 0.01410 0.00130 0.00020 -0.00050 U3 0.00560 0.00790 0.01260 -0.00030 0.00010 -0.00140 U4 0.00740 0.00630 0.01240 0.00080 -0.00020 -0.00100 U5 0.00730 0.00810 0.01540 -0.00120 -0.00160 0.00090 U6 0.00660 0.01010 0.01080 0.00140 -0.00010 -0.00010 Ca 0.01970 0.02040 0.01230 -0.00620 -0.00490 0.00550