data_global _chemical_name_mineral 'Plumbojarosite' loop_ _publ_author_name 'Szymanski J T' _journal_name_full 'The Canadian Mineralogist' _journal_volume 23 _journal_year 1985 _journal_page_first 659 _journal_page_last 668 _publ_section_title ; The crystal structure of plumbojarosite Pb[Fe3(SO4)2(OH)6]2 ; _database_code_amcsd 0005207 _chemical_formula_sum 'Pb S2 Fe3 O14 H6' _cell_length_a 7.3055 _cell_length_b 7.3055 _cell_length_c 33.675 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1556.461 _exptl_crystal_density_diffrn 4.282 _symmetry_space_group_name_H-M 'R -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' 'y,x,-z' '2/3+y,1/3+x,1/3-z' '1/3+y,2/3+x,2/3-z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-x,-x+y,-z' '2/3-x,1/3-x+y,1/3-z' '1/3-x,2/3-x+y,2/3-z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' 'x-y,-y,-z' '2/3+x-y,1/3-y,1/3-z' '1/3+x-y,2/3-y,2/3-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pb1 0.00000 0.00000 0.00000 ? Pb2 0.00000 0.00000 0.50000 ? S1 0.00000 0.00000 0.15605 ? S2 0.00000 0.00000 0.65456 ? Fe 0.16457 0.32914 0.08228 ? O1 0.00000 0.00000 0.19934 ? O2 0.22315 0.44630 0.02688 ? O3 0.13053 0.26106 -0.06940 ? O4 0.00000 0.00000 0.69971 ? O5 0.22315 0.44630 0.52569 ? O6 0.12303 0.24606 0.43485 ? H1 0.17000 0.34000 -0.05200 0.05600 H2 0.18030 0.36060 0.44300 0.06000 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 Pb1 0.03860 0.03860 0.02830 0.01930 0.00000 0.00000 Pb2 0.02112 0.02112 0.01247 0.01056 0.00000 0.00000 S1 0.00672 0.00672 0.00714 0.00336 0.00000 0.00000 S2 0.00832 0.00832 0.00721 0.00416 0.00000 0.00000 Fe 0.00660 0.00496 0.01064 0.00248 0.00010 0.00020 O1 0.01340 0.01340 0.00750 0.00670 0.00000 0.00000 O2 0.01750 0.00820 0.01160 0.00410 0.00050 0.00100 O3 0.00790 0.01180 0.01590 0.00590 -0.00240 -0.00480 O4 0.01640 0.01640 0.00700 0.00820 0.00000 0.00000 O5 0.01420 0.00760 0.01130 0.00380 0.00070 0.00140 O6 0.00670 0.00780 0.01420 0.00390 -0.00090 -0.00180