data_global _chemical_name_mineral 'Magnesiocopiapite' loop_ _publ_author_name 'Susse P' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 135 _journal_year 1972 _journal_page_first 34 _journal_page_last 55 _publ_section_title ; Crystal structure and hydrogen bonding of copiapite ; _database_code_amcsd 0010726 _chemical_compound_source 'Alcaparrosa, Chile' _chemical_formula_sum 'Mg Fe4 S6 O46 H42' _cell_length_a 7.342 _cell_length_b 18.818 _cell_length_c 7.389 _cell_angle_alpha 91.45 _cell_angle_beta 102.15 _cell_angle_gamma 98.85 _cell_volume 984.368 _exptl_crystal_density_diffrn 2.055 _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_U_iso_or_equiv Mg 0.00000 0.00000 0.00000 0.02470 Fe1 0.68610 0.33260 0.49440 0.01203 Fe2 0.68330 0.68000 0.89800 0.01127 S1 0.94610 0.73380 0.31130 0.01431 S2 0.72210 0.42000 0.13180 0.01381 S3 0.59450 0.20570 0.16750 0.01418 O1 0.77400 0.69930 0.17200 0.02178 O2 0.88100 0.76070 0.46900 0.02292 O3 0.94400 0.32480 0.63100 0.02267 O4 0.94300 0.21030 0.77100 0.02368 O5 0.55100 0.37020 0.03700 0.01140 O6 0.67100 0.49050 0.16600 0.02330 O7 0.80700 0.39170 0.31100 0.01735 O8 0.85700 0.42540 0.01100 0.01646 O9 0.58000 0.12720 0.17800 0.02178 O10 0.59700 0.77570 0.89300 0.01381 O11 0.71200 0.23170 0.03800 0.01950 O12 0.68200 0.24060 0.35700 0.01963 O-H13 0.56700 0.65620 0.63500 0.01786 Wat14 0.57200 0.27880 0.69400 0.02204 Wat15 0.70600 0.42620 0.64700 0.02368 Wat16 0.75800 0.94910 0.07600 0.03407 Wat17 0.77800 0.58340 0.91900 0.02077 Wat18 0.85400 0.99230 0.72800 0.04331 Wat19 0.91900 0.72060 0.81800 0.02343 Wat20 0.91200 0.09760 0.03500 0.03850 Wat21 0.72500 0.89340 0.41800 0.03926 Wat22 0.76800 0.56010 0.50900 0.02812 Wat23 0.65700 0.10070 0.57000 0.03939 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 0.02153 0.02773 0.02622 0.00659 0.00443 0.00431 Fe1 0.01051 0.01862 0.00899 0.00266 0.00025 0.00279 Fe2 0.00608 0.01862 0.01266 0.00228 -0.00051 0.00304 S1 0.01127 0.02241 0.01178 0.00190 0.00165 0.00393 S2 0.01102 0.01988 0.01228 0.00139 0.00139 0.00405 S3 0.00975 0.01925 0.01520 0.00304 0.00114 0.00203 O1 0.00899 0.03559 0.03052 0.00013 0.00089 0.00342 O2 0.03635 0.02672 0.01495 0.00912 0.00912 0.00380 O3 0.01912 0.01976 0.03749 0.00810 0.00532 0.00684 O4 0.02229 0.03281 0.02229 -0.00443 0.00735 0.00772 O5 0.00494 0.03356 0.01317 -0.00051 -0.00468 0.00304 O6 0.03990 0.01342 0.02381 0.00557 0.00405 0.00076 O7 0.01596 0.02381 0.01343 0.00278 0.00025 0.00317 O8 0.01494 0.03876 0.01672 0.00190 0.00912 0.01342 O9 0.01988 0.01482 0.03407 0.00380 0.00165 0.00063 O10 0.00899 0.02470 0.01114 0.00101 -0.00089 0.00013 O11 0.01292 0.03306 0.01836 0.00368 0.00481 0.00330 O12 0.02216 0.02609 0.01457 0.00950 0.00177 0.00266 O-H13 0.01786 0.02532 0.01495 -0.00253 0.00646 0.00393 Wat14 0.02672 0.02913 0.01647 0.00240 0.00963 -0.00038 Wat15 0.02596 0.02812 0.01913 0.00659 0.00355 0.00519 Wat16 0.02558 0.04243 0.03635 -0.00393 0.00747 -0.00089 Wat17 0.01545 0.02330 0.03192 0.00760 0.00557 0.00963 Wat18 0.05687 0.04180 0.03648 0.01659 0.00380 0.00519 Wat19 0.01647 0.03318 0.02976 -0.00139 0.00950 0.00798 Wat20 0.05535 0.02621 0.04585 0.01216 0.01710 0.00317 Wat21 0.04344 0.03419 0.03914 0.00456 0.00646 0.00139 Wat22 0.04002 0.02419 0.02584 0.00443 0.01203 0.00443 Wat23 0.04686 0.03520 0.04268 0.00671 0.00646 0.01583