data_global _chemical_name_mineral 'Romerite' loop_ _publ_author_name 'Fanfani L' 'Nunzi A' 'Zanazzi P F' _journal_name_full 'American Mineralogist' _journal_volume 55 _journal_year 1970 _journal_page_first 78 _journal_page_last 89 _publ_section_title ; The crystal structure of roemerite ; _database_code_amcsd 195 _chemical_formula_sum 'Fe3 S4 O30 H28' _cell_length_a 6.463 _cell_length_b 15.309 _cell_length_c 6.341 _cell_angle_alpha 90.53 _cell_angle_beta 101.08 _cell_angle_gamma 85.73 _cell_volume 613.98 _exptl_crystal_density_diffrn 2.174 _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 Fe1 0.0 0.0 0.0 Fe2 0.3385 0.3204 0.59415 S1 0.59285 0.16794 0.36415 S2 0.7598 0.38682 0.9073 O1 0.4309 0.20817 0.48397 O2 0.58301 0.21947 0.16464 O3 0.80677 0.16991 0.4938 O4 0.53956 0.07819 0.32383 O5 0.62142 0.33029 0.75584 O6 0.64356 0.42242 0.06814 O7 0.8251 0.4566 0.78307 O8 0.94487 0.33021 0.00778 OW1 0.25089 0.04938 -0.12957 OW2 0.11209 0.04923 0.31091 OW3 0.17529 -0.11732 0.09135 OW4 0.2576 0.25577 0.84407 OW5 0.03495 0.30719 0.44316 OW6 0.21791 0.43565 0.6957 OW7 0.37811 0.38822 0.33431 H1 0.337 0.018 -0.175 H2 0.276 0.117 -0.134 H3 0.233 0.063 0.35 H4 0.065 0.095 0.358 H5 0.17 -0.141 0.205 H6 0.225 -0.147 0.014 H7 0.343 0.231 0.935 H8 0.16 0.277 0.908 H9 -0.04 0.259 0.44 H10 0.011 0.302 0.311 H11 0.3 0.477 0.789 H12 0.055 0.431 0.709 H13 0.337 0.44 0.315 H14 0.46 0.389 0.237 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 Fe1 0.02329 0.02692 0.02201 0.00191 0.00389 -0.00212 Fe2 0.01153 0.01877 0.0145 -0.00142 0.00217 -0.00154 S1 0.01623 0.02302 0.0184 0.0001 0.00311 -0.00236 S2 0.01236 0.02066 0.01754 -0.00064 0.00233 -0.00164 O1 0.02937 0.03046 0.03562 0.00098 0.01334 -0.00765 O2 0.03541 0.05112 0.02864 0.00611 0.00632 0.01468 O3 0.01818 0.03731 0.03303 -0.00152 -0.00052 0.009 O4 0.03 0.03578 0.06185 -0.00602 0.01182 -0.02026 O5 0.02227 0.04168 0.03719 -0.00269 -0.00281 -0.00876 O6 0.03101 0.0307 0.03521 0.00029 0.01478 -0.00496 O7 0.02919 0.03211 0.04298 0.00083 0.01472 0.00991 O8 0.0197 0.03884 0.02432 0.00411 0.00353 0.00452 OW1 0.05292 0.04156 0.0746 -0.01272 0.03731 -0.02329 OW2 0.03107 0.05986 0.04061 -0.00186 0.00253 -0.0193 OW3 0.08174 0.05183 0.02801 0.03664 0.01888 0.00861 OW4 0.02171 0.03955 0.02136 -0.00024 0.00439 0.00265 OW5 0.01934 0.03755 0.01999 -0.00597 0.00018 -0.00096 OW6 0.02722 0.02716 0.04063 -0.00298 0.013 0.01189 OW7 0.02929 0.02928 0.03272 0.00269 0.01695 0.00756