data_global _chemical_name_mineral 'Poughite' loop_ _publ_author_name 'Pertlik F' _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_volume 15 _journal_year 1971 _journal_page_first 279 _journal_page_last 290 _publ_section_title ; Die kristallstruktur von poughit, Fe2[TeO3]2[SO4]*3H2O ; _database_code_amcsd 0015638 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe2 Te2 S O13 H6' _cell_length_a 9.66 _cell_length_b 14.20 _cell_length_c 7.86 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1078.172 _exptl_crystal_density_diffrn 3.776 _symmetry_space_group_name_H-M 'P 21 n b' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2-z' '1/2+x,1/2-y,1/2+z' '1/2+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 Fe1 0.78892 0.01447 0.06274 0.00431 Fe2 0.80544 0.46472 0.04587 0.00279 Te1 0.50000 0.39958 0.21977 0.01051 Te2 0.07922 0.09154 0.21352 0.01077 S 0.71660 0.17320 0.33510 0.00595 O3 0.91820 0.01660 0.25060 0.00393 Wat1 0.90250 0.33460 0.07830 -0.00532 Wat2 0.37390 0.11730 0.01240 0.00735 O4 0.68410 0.43830 0.27620 -0.00203 O5 0.43680 0.01670 0.34670 0.03470 O6 0.15470 0.10770 0.43390 0.00013 O7 0.44670 0.42550 0.46040 -0.00418 O8 0.16620 0.48400 0.37220 -0.01127 O9 0.72700 0.09910 0.46280 0.02102 O10 0.68910 0.13080 0.16210 0.01013 O11 0.84780 0.22590 0.33980 -0.00861 O12 0.60230 0.23600 0.39470 -0.00038 Wat13 0.21290 0.28020 0.29210 0.04091