data_global _chemical_name_mineral 'Marthozite' loop_ _publ_author_name 'Cooper M A' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 39 _journal_year 2001 _journal_page_first 797 _journal_page_last 807 _publ_section_title ; Structure topology and hydrogen bonding in mathozite, Cu[(UO2)3(SeO3)2O2](H2O)8, a comparison with guilleminite, Ba[(UO2)3(SeO3)2O2](H2O)3 ; _database_code_amcsd 0005722 _chemical_formula_sum 'U3 Se2 Cu O22 H16' _cell_length_a 6.9879 _cell_length_b 16.4537 _cell_length_c 17.2229 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1980.234 _exptl_crystal_density_diffrn 4.373 _symmetry_space_group_name_H-M 'P b n 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,1/2+z' '-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv U(1) 0.20563 0.27827 0.50000 0.01370 U(2) 0.20222 0.20848 0.10493 0.01200 U(3) 0.21002 0.23414 0.89322 0.01390 Se(1) 0.19200 0.28770 0.29890 0.01600 Se(2) 0.19170 0.32390 0.69660 0.01490 Cu 0.19760 0.46220 0.11770 0.02310 O(1) 0.23250 0.20380 0.24410 0.01730 O(2) 0.04970 0.24660 0.37180 0.01700 O(3) 0.38610 0.29590 0.35600 0.02940 O(4) 0.24780 0.24340 0.75610 0.01970 O(5) 0.04580 0.28000 0.63070 0.01560 O(6) 0.37480 0.32440 0.63320 0.01890 O(7) 0.16700 0.38560 0.48880 0.01500 O(8) 0.25100 0.17090 0.51190 0.01890 O(9) 0.24930 0.09980 0.09940 0.01670 O(10) 0.15300 0.31480 0.12110 0.01150 O(11) 0.26130 0.12870 0.88470 0.01960 O(12) 0.16490 0.33960 0.89490 0.02700 O(13) 0.38240 0.24600 0.00300 0.01160 O(14) 0.51550 0.29480 0.49660 0.01250 Wat(1) -0.00160 0.46610 0.03030 0.02260 Wat(2) 0.37210 0.45010 0.20620 0.03070 Wat(3) -0.00510 0.49340 0.19010 0.02500 Wat(4) 0.39930 0.42420 0.04560 0.03720 Wat(5) 0.70450 0.39100 0.16790 0.03420 Wat(6) 0.02870 0.50910 0.34660 0.04710 Wat(7) 0.50510 0.42430 0.78890 0.03850 Wat(8) 0.48410 0.48670 0.42760 0.04120 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 U(1) 0.00980 0.01550 0.01570 0.00180 0.00810 0.00120 U(2) 0.01010 0.01480 0.01110 -0.00060 0.00730 -0.00070 U(3) 0.01160 0.01890 0.01120 0.00320 0.00750 0.00170 Se(1) 0.00970 0.02430 0.01390 -0.00060 0.00600 -0.00090 Se(2) 0.00610 0.02610 0.01250 0.00310 0.00590 -0.00070 Cu 0.02250 0.02360 0.02320 0.00030 0.00560 -0.00120