data_global _chemical_name_mineral 'Pyracmonite' loop_ _publ_author_name 'Palmer K J' 'Wong R Y' 'Lee K S' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 28 _journal_year 1972 _journal_page_first 236 _journal_page_last 241 _publ_section_title ; The crystal structure of ferric ammonium sulfate trihydrate, FeNH4(SO4)2*3H2O Note: y-coordinate of O10 altered to reproduce reported bond lengths ; _database_code_amcsd 0009422 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe S2 O11 N H10' _cell_length_a 9.982 _cell_length_b 10.156 _cell_length_c 9.504 _cell_angle_alpha 90 _cell_angle_beta 94.95 _cell_angle_gamma 90 _cell_volume 959.895 _exptl_crystal_density_diffrn 2.215 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-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_U_iso_or_equiv Fe 0.21452 0.11412 0.51446 ? S1 -0.01120 0.01350 0.27380 ? S2 0.39227 0.25657 0.28330 ? O1 0.03630 -0.05530 0.15440 ? O2 -0.03620 0.15220 0.24320 ? O3 -0.13820 -0.04880 0.31160 ? O4 0.09140 -0.00080 0.39590 ? O5 0.50110 0.16030 0.28400 ? O6 0.27300 0.19220 0.33630 ? O7 0.35540 0.29050 0.13260 ? O8 0.42870 0.37320 0.36260 ? O9 0.09040 0.26750 0.51900 ? O10 0.34340 -0.03690 0.50680 ? O11 -0.28870 0.23950 0.13280 ? N 0.30600 -0.02220 0.06900 ? H1 0.30500 -0.07500 -0.01500 0.06079 H2 0.35200 -0.02600 0.13400 0.07979 H3 0.32000 0.04700 0.04300 0.08739 H4 0.21200 0.00400 0.08600 0.07472 H5 0.32600 -0.09400 0.46000 0.03293 H6 0.38000 -0.04700 0.56600 0.05066 H7 0.04400 0.29400 0.45600 0.03673 H8 0.05800 0.28900 0.58300 0.07852 H9 -0.25100 0.25200 0.19800 0.07726 H10 -0.34200 0.23000 0.19000 0.03926 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 Fe 0.01545 0.01672 0.01279 -0.00190 0.00152 -0.00051 S1 0.01634 0.01824 0.01216 -0.00418 0.00101 0.00114 S2 0.01431 0.02178 0.01380 -0.00013 0.00165 0.00291 O1 0.02786 0.03040 0.01773 -0.00633 0.00557 -0.00760 O2 0.02280 0.02153 0.02786 0.00000 0.00253 0.00633 O3 0.01773 0.03166 0.01646 -0.01013 -0.00013 0.00380 O4 0.01773 0.02153 0.01646 -0.00443 -0.00126 -0.00114 O5 0.02533 0.05193 0.03039 0.01773 0.00633 0.01900 O6 0.01773 0.03040 0.01646 -0.00633 0.00190 0.00507 O7 0.01900 0.02913 0.01520 0.00633 0.00228 0.00507 O8 0.04559 0.04053 0.02913 -0.02026 0.00380 -0.00887 O9 0.03293 0.03166 0.01646 0.01647 0.00126 0.00253 O10 0.02659 0.02280 0.02406 0.00633 -0.00886 -0.00253 O11 0.02406 0.04433 0.05319 0.00127 0.00507 0.02153 N 0.03040 0.03926 0.05066 0.00127 0.00633 0.00253