data_global _chemical_name_mineral 'Magnesiocopiapite' loop_ _publ_author_name 'Majzlan J' 'Kiefer B' _journal_name_full 'The Canadian Mineralogist' _journal_volume 44 _journal_year 2006 _journal_page_first 1227 _journal_page_last 1237 _publ_section_title ; An X-ray and neutron-diffraction study of synthetic ferricopiapite, Fe14/3(SO4)6(OD,OH)2(D2O,H2O)20, and ab-initio calculations on the structure of magnesiocopiapite MgFe4(SO4)6(OH)2(H2O)20 Note: hypothetical structure from ab-initio calculations ; _database_code_amcsd 0006122 _chemical_formula_sum 'Mg Fe4 S6 O46 H42' _cell_length_a 7.5515 _cell_length_b 18.601 _cell_length_c 7.4460 _cell_angle_alpha 95.49 _cell_angle_beta 102.71 _cell_angle_gamma 98.71 _cell_volume 999.446 _exptl_crystal_density_diffrn 2.024 _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 MgA 0.00000 0.00000 0.00000 Fe1 0.78360 0.31570 0.53760 Fe2 0.60770 0.66950 0.81630 S1 0.83820 0.74050 0.23610 S2 0.80590 0.42070 0.20860 S3 0.62990 0.19210 0.17710 O1 0.75490 0.67730 0.08120 O2 0.69130 0.76940 0.30670 O3 0.04880 0.29150 0.60720 O4 0.04270 0.20290 0.82900 O5 0.60950 0.39550 0.09950 O6 0.82300 0.49280 0.32080 O7 0.86190 0.36430 0.33180 O8 0.93040 0.42600 0.08040 O9 0.52990 0.11630 0.14570 O10 0.50240 0.75730 0.88590 O11 0.77770 0.19950 0.07330 O12 0.71330 0.21410 0.38280 O-h13 0.46710 0.65930 0.55470 Ow14 0.68260 0.27540 0.75380 Ow15 0.87850 0.41220 0.71130 Ow16 0.23590 0.94720 0.09130 Ow17 0.70460 0.57430 0.75140 Ow18 0.03310 0.98410 0.73330 Ow19 0.83610 0.72820 0.74340 Ow20 0.15950 0.10120 0.04460 Ow21 0.75580 0.92310 0.43430 Ow22 0.51390 0.55660 0.27770 Ow23 0.59660 0.08010 0.54770 H1 0.49540 0.62210 0.46410 H2 0.25970 0.75120 0.14680 H3 0.45360 0.73870 0.26600 H4 0.10860 0.58690 0.15230 H5 0.01310 0.55410 0.30820 H6 0.22080 0.89730 0.02290 H7 0.35140 0.97290 0.07230 H8 0.16500 0.42650 0.18800 H9 0.37090 0.47590 0.25580 H10 0.88230 0.98220 0.31930 H11 0.06970 0.04190 0.37170 H12 0.14510 0.27960 0.38350 H13 0.04280 0.25030 0.17410 H14 0.29550 0.11030 0.08860 H15 0.12750 0.13900 0.96430 H16 0.62720 0.92740 0.44480 H17 0.74780 0.87050 0.39390 H18 0.63560 0.54050 0.29430 H19 0.49280 0.57730 0.15970 H20 0.67870 0.07350 0.66490 H21 0.65420 0.12390 0.50510