data_global _chemical_name_mineral 'Botryogen' loop_ _publ_author_name 'Majzlan J' 'Plasil J' 'Dachs E' 'Benisek A' 'Koch C B' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Abhandlungen' _journal_volume 193 _journal_year 2016 _journal_page_first 147 _journal_page_last 159 _publ_section_title ; Crystal chemistry, Mossbauer spectroscopy. and thermodynamic properties of botryogen ; _database_code_amcsd 0021024 _chemical_compound_source 'Nuevo Cuyo, Argentina' _chemical_formula_sum 'Mg.773 Zn.165 Mn.047 Fe S2 O16 H15' _cell_length_a 10.4983 _cell_length_b 17.8372 _cell_length_c 7.1154 _cell_angle_alpha 90 _cell_angle_beta 100.125 _cell_angle_gamma 90 _cell_volume 1311.681 _exptl_crystal_density_diffrn 2.143 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-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 Mg 0.09210 0.68200 0.15110 0.77300 0.01605 Zn 0.09210 0.68200 0.15110 0.16500 0.01605 Mn 0.09210 0.68200 0.15110 0.04700 0.01605 Fe1 0.50000 0.50000 0.50000 1.00000 0.00945 Fe2 0.50000 0.50000 0.00000 1.00000 0.01101 S1 0.40732 0.63867 0.22072 1.00000 0.01207 S2 0.79108 0.56818 0.61507 1.00000 0.01324 O1 0.48931 0.60553 0.39210 1.00000 0.01420 O2 0.28360 0.66095 0.26800 1.00000 0.01960 O3 0.38307 0.57990 0.06920 1.00000 0.01770 O4 0.47534 0.70172 0.15550 1.00000 0.02340 O5 0.75714 0.61621 0.76700 1.00000 0.02280 O6 0.69336 0.50781 0.57000 1.00000 0.01830 O7 0.79358 0.61340 0.44330 1.00000 0.02380 O8 0.91693 0.53314 0.67920 1.00000 0.02250 O9 0.47839 0.54260 0.74690 1.00000 0.01480 O10 0.04946 0.61719 0.37270 1.00000 0.02590 O11 0.90411 0.70502 0.04210 1.00000 0.02970 O12 0.16247 0.74622 0.94270 1.00000 0.02390 O13 0.66699 0.56152 0.08080 1.00000 0.02600 O14 0.58728 0.72577 0.82640 1.00000 0.02590 O15 0.29505 0.66144 0.67450 1.00000 0.03200 O16 0.09577 0.58984 0.97200 1.00000 0.03270 H1 0.86100 0.74480 0.07900 1.00000 0.03570 H2 0.86600 0.68900 0.92600 1.00000 0.03570 H3 0.96970 0.62100 0.40000 1.00000 0.03110 H4 0.25100 0.67330 0.76700 1.00000 0.03840 H5 0.04100 0.56870 0.87700 1.00000 0.03930 H6 0.42700 0.57240 0.74300 1.00000 0.01770 H7 0.71200 0.58050 -0.00400 1.00000 0.03120 H8 0.62500 0.68240 0.80300 1.00000 0.03110 H9 0.70700 0.57600 0.19800 1.00000 0.03120 H10 0.23300 0.64580 0.58200 1.00000 0.03840 H11 0.21200 0.77820 0.97000 1.00000 0.03900 H12 0.11000 0.75990 0.85700 1.00000 0.02400 H13 0.06300 0.56810 0.36200 1.00000 0.03110 H14 0.54300 0.71940 0.92100 1.00000 0.03110 H15 0.17140 0.56760 0.96700 1.00000 0.03930 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 0.01490 0.01790 0.01500 0.00024 0.00147 -0.00043 Zn 0.01490 0.01790 0.01500 0.00024 0.00147 -0.00043 Mn 0.01490 0.01790 0.01500 0.00024 0.00147 -0.00043 Fe1 0.00550 0.01270 0.01020 0.00014 0.00145 0.00067 Fe2 0.00530 0.01460 0.01330 0.00104 0.00193 -0.00031 S1 0.00890 0.01390 0.01340 -0.00099 0.00188 -0.00184 S2 0.01330 0.01490 0.01130 0.00061 0.00170 0.00091 O1 0.01170 0.01460 0.01510 -0.00190 -0.00080 0.00080 O2 0.01510 0.02860 0.01470 0.00450 0.00130 -0.00690 O3 0.01000 0.02250 0.01980 0.00400 0.00040 -0.00520 O4 0.01810 0.02180 0.03080 -0.00640 0.00520 0.00490 O5 0.02210 0.02420 0.02320 0.00790 0.00680 0.00230 O6 0.02330 0.01730 0.01360 0.00180 0.00120 0.00330 O7 0.02080 0.02860 0.02250 -0.00600 0.00540 0.00350 O8 0.02950 0.02280 0.01220 0.00330 -0.00430 -0.00110 O9 0.00760 0.01840 0.01860 -0.00030 0.00300 -0.00250 O10 0.03450 0.02090 0.02540 -0.00650 0.01350 -0.00130 O11 0.03100 0.03030 0.02340 0.00650 -0.00730 -0.00370 O12 0.02560 0.02250 0.02260 -0.00530 0.00140 -0.00020 O13 0.01410 0.03570 0.02840 0.00260 0.00450 0.01390 O14 0.02840 0.02090 0.03170 -0.00580 0.01400 -0.00460 O15 0.01890 0.04600 0.03090 0.00160 0.00340 -0.00550 O16 0.03440 0.03120 0.02810 0.01590 -0.00670 -0.00290