data_global _chemical_name_mineral 'Romerite' loop_ _publ_author_name 'Mereiter K' _journal_name_full 'ICSD Communications' _journal_volume 2018 _journal_year 2018 _journal_page_first _journal_page_last https://dx.doi.org/10.25505/fiz.icsd.cc20vqsd _publ_section_title ; Experimental crystal structure determination ; _database_code_amcsd 0020887 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe3 S4 O30 H28' _cell_length_a 6.3190 _cell_length_b 6.4521 _cell_length_c 15.3158 _cell_angle_alpha 85.855 _cell_angle_beta 89.828 _cell_angle_gamma 79.065 _cell_volume 611.459 _exptl_crystal_density_diffrn 2.183 _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 _atom_site_occupancy _atom_site_U_iso_or_equiv Fe1 0.00000 0.00000 0.00000 1.00000 0.01963 Fe2 0.40626 0.33832 0.32060 1.00000 0.01281 S1 0.63681 0.59250 0.16811 1.00000 0.01532 S2 0.09271 0.75972 0.38688 1.00000 0.01327 O1 0.51663 0.43248 0.20887 1.00000 0.02335 O2 0.83555 0.58272 0.21829 1.00000 0.03420 O3 0.50583 0.80585 0.17073 1.00000 0.02365 O4 0.67620 0.53918 0.07834 1.00000 0.03620 O5 0.24355 0.62128 0.33058 1.00000 0.02800 O6 -0.06781 0.64333 0.42244 1.00000 0.02590 O7 0.21780 0.82517 0.45657 1.00000 0.02840 O8 -0.00823 0.94473 0.33057 1.00000 0.02246 O1W 0.13080 0.24896 0.04965 1.00000 0.04700 H1 0.18300 0.31950 0.01363 1.00000 0.07000 H2A 0.18210 0.26120 0.09626 0.50000 0.13000 H2B 0.04570 0.32680 0.07674 0.50000 0.10000 O2W -0.31140 0.11259 0.04925 1.00000 0.03760 H3 -0.34370 0.23560 0.05750 1.00000 0.07200 H4 -0.38410 0.04990 0.08020 1.00000 0.07300 O3W -0.09204 0.17630 -0.11736 1.00000 0.04890 H5 -0.21260 0.18930 -0.13570 1.00000 0.04900 H6 -0.02360 0.22990 -0.15340 1.00000 0.05600 O4W 0.15760 0.25733 0.25584 1.00000 0.02216 H7 0.05570 0.35010 0.24500 1.00000 0.05000 H8 0.11510 0.15900 0.27980 1.00000 0.04100 O5W 0.55840 0.03488 0.30787 1.00000 0.02032 H9 0.53350 -0.03230 0.26853 1.00000 0.05200 H10 0.68520 0.00660 0.31790 1.00000 0.03500 O6W 0.30351 0.21837 0.43568 1.00000 0.02460 H11 0.22680 0.28000 0.47090 1.00000 0.06200 H12 0.28790 0.09790 0.43910 1.00000 0.04700 O7W 0.66570 0.37782 0.38786 1.00000 0.02540 H13 0.68570 0.32570 0.43686 1.00000 0.05700 H14 0.73250 0.47140 0.38160 1.00000 0.05200 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 0.01784 0.02101 0.01980 -0.00446 0.00143 0.00209 Fe2 0.01251 0.01120 0.01500 -0.00280 0.00139 -0.00134 S1 0.01463 0.01411 0.01732 -0.00376 0.00168 0.00075 S2 0.01455 0.01004 0.01536 -0.00294 0.00101 -0.00025 O1 0.02940 0.02350 0.02050 -0.01390 0.00740 -0.00050 O2 0.01900 0.02880 0.05350 -0.00570 -0.01340 0.00850 O3 0.02290 0.01700 0.02950 0.00020 -0.00470 -0.00200 O4 0.06100 0.02850 0.02300 -0.01720 0.02020 -0.00600 O5 0.02890 0.01650 0.03660 0.00200 0.01040 -0.00520 O6 0.03200 0.02750 0.02340 -0.01840 0.00770 -0.00280 O7 0.03900 0.02680 0.02300 -0.01680 -0.01090 0.00210 O8 0.01870 0.01500 0.03220 -0.00230 -0.00470 0.00640 O1W 0.07410 0.04610 0.03310 -0.03880 0.02130 -0.01340 O2W 0.03170 0.02670 0.05250 -0.00210 0.01940 -0.00060 O3W 0.02390 0.07900 0.04290 -0.02280 -0.01160 0.03730 O4W 0.01680 0.01940 0.03110 -0.00740 -0.00360 0.00300 O5W 0.01670 0.01510 0.02800 0.00170 -0.00230 -0.00650 O6W 0.03550 0.02130 0.02040 -0.01290 0.01190 -0.00450 O7W 0.02820 0.02670 0.02490 -0.01760 -0.00960 0.00650