data_global _chemical_name_mineral 'Edwardsite' loop_ _publ_author_name 'Elliot P' 'Brugger J' 'Caradoc-Davies T' _journal_name_full 'Mineralogical Magazine' _journal_volume 74 _journal_year 2010 _journal_page_first 39 _journal_page_last 53 _publ_section_title ; Description and crystal structure of a new mineral, edwardsite, Cu3Cd2(SO4)2(OH)6*4H2O, from Broken Hill, New South Wales, Australia ; _database_code_amcsd 0014597 _chemical_compound_source 'Block 14 Opencut, Broken Hill, Australia' _chemical_formula_sum 'Cu3 Cd1.89 Zn.11 S2 O18 H28' _cell_length_a 10.863 _cell_length_b 13.129 _cell_length_c 11.169 _cell_angle_alpha 90 _cell_angle_beta 113.04 _cell_angle_gamma 90 _cell_volume 1465.862 _exptl_crystal_density_diffrn 3.583 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-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 Cu1 0.52495 0.74448 1.01316 1.00000 0.00950 Cu2 0.50000 0.50000 1.00000 1.00000 0.00930 Cu3 0.50000 0.50000 0.50000 1.00000 0.00950 Cu4 0.49372 0.37193 0.74106 1.00000 0.00910 Cd1 -0.00341 0.56798 0.31880 1.00000 0.01030 Cd2 0.56339 0.61959 0.77299 0.89000 0.01170 Zn 0.56339 0.61959 0.77299 0.11000 0.01170 S1 0.18421 0.38395 0.49236 1.00000 0.00920 S2 0.19454 0.61158 0.89026 1.00000 0.00950 O1 0.13020 0.28140 0.48830 1.00000 0.01570 O2 0.32920 0.38030 0.52690 1.00000 0.01120 O3 0.15500 0.44830 0.58770 1.00000 0.01180 O4 0.12220 0.43070 0.36040 1.00000 0.01250 O5 0.32880 0.62170 0.99320 1.00000 0.01330 O6 0.18570 0.66880 0.77280 1.00000 0.01410 O7 0.09440 0.65260 0.93800 1.00000 0.01390 O8 0.16630 0.50210 0.85620 1.00000 0.01340 O-H9 0.60770 0.61750 0.98630 1.00000 0.01480 O-H10 0.60950 0.72750 1.20140 1.00000 0.01100 O-H11 0.55730 0.25270 0.67700 1.00000 0.01260 O-H12 0.43160 0.49030 0.80790 1.00000 0.01140 O-H13 0.44260 0.63100 0.54990 1.00000 0.01100 O-H14 0.40440 0.52950 0.31570 1.00000 0.01250 Wat15 0.13350 0.62480 0.20900 1.00000 0.01750 Wat16 0.15660 0.65070 0.49780 1.00000 0.01380 Wat17 -0.10000 0.72010 0.25040 1.00000 0.01730 Wat18 0.79940 0.59790 0.86060 1.00000 0.02470 H1 0.70000 0.61500 1.01100 1.00000 0.03500 H2 0.69800 0.70700 1.22600 1.00000 0.03500 H3 0.64400 0.22800 0.70000 1.00000 0.03500 H4 0.33600 0.48800 0.77100 1.00000 0.03500 H5 0.35300 0.63400 0.53400 1.00000 0.03500 H6 0.32100 0.55600 0.30200 1.00000 0.03500 H7 0.14300 0.69600 0.20600 1.00000 0.03500 H8 0.11600 0.60100 0.12500 1.00000 0.03500 H9 0.13500 0.72000 0.49400 1.00000 0.03500 H10 0.14500 0.62500 0.57000 1.00000 0.03500 H11 -0.10200 0.75100 0.17100 1.00000 0.03500 H12 -0.04200 0.76900 0.31200 1.00000 0.03500 H13 0.83700 0.65500 0.91300 1.00000 0.03500 H14 0.86200 0.57200 0.83100 1.00000 0.03500 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 Cu1 0.01170 0.00600 0.01050 -0.00100 0.00410 0.00030 Cu2 0.01110 0.00670 0.00960 -0.00140 0.00360 -0.00070 Cu3 0.01150 0.00650 0.01030 0.00070 0.00420 0.00130 Cu4 0.01150 0.00590 0.01050 -0.00030 0.00500 0.00050 Cd1 0.01030 0.00790 0.01230 0.00036 0.00390 -0.00009 Cd2 0.02010 0.00570 0.01050 -0.00116 0.00740 -0.00215 Zn 0.02010 0.00570 0.01050 -0.00116 0.00740 -0.00215 S1 0.01030 0.00690 0.01010 0.00000 0.00370 0.00060 S2 0.01010 0.00770 0.01150 -0.00180 0.00510 -0.00070 O1 0.02100 0.00700 0.02000 0.00170 0.00800 -0.00210 O2 0.01000 0.01400 0.00700 -0.00180 0.00010 0.00020 O3 0.01400 0.00900 0.01500 -0.00180 0.00830 0.00160 O4 0.01700 0.01100 0.01000 0.00440 0.00540 0.00500 O5 0.01200 0.01200 0.01500 -0.00060 0.00380 -0.00110 O6 0.01700 0.01300 0.01200 0.00290 0.00560 0.00060 O7 0.01800 0.01100 0.01500 -0.00200 0.00840 -0.00030 O8 0.01300 0.00900 0.01600 -0.00120 0.00250 0.00190 O-H9 0.01300 0.01100 0.02000 -0.00370 0.00500 -0.00120 O-H10 0.01100 0.00800 0.01200 0.00000 0.00230 0.00320 O-H11 0.01700 0.00900 0.01400 0.00330 0.00820 0.00310 O-H12 0.01200 0.01100 0.01300 -0.00480 0.00610 -0.00310 O-H13 0.01400 0.00700 0.01200 0.00060 0.00490 0.00140 O-H14 0.01300 0.01400 0.01200 0.00120 0.00700 0.00110 Wat15 0.02000 0.01600 0.01900 -0.00020 0.01100 -0.00260 Wat16 0.01500 0.00900 0.01800 0.00150 0.00680 0.00010 Wat17 0.02400 0.00800 0.01900 0.00180 0.00700 0.00160 Wat18 0.01700 0.02300 0.03100 -0.00100 0.00600 -0.00400