data_global _chemical_name_mineral 'Romerite' loop_ _publ_author_name 'Mauro D' 'Biagioni C' 'Pasero M' 'Zaccarini F' _journal_name_full 'Atti della Societa Toscana di Scienze Naturali, Memorie, Serie A' _journal_volume 125 _journal_year 2019 _journal_page_first 5 _journal_page_last 11 _publ_section_title ; Crystal-chemistry of sulfates from Apuan Alps (Tuscany, Italy). II. Crystal structure and hydrogen bonding system of romerite, Fe2+Fe3+2(SO4)4(H2O)14 ; _database_code_amcsd 0021047 _chemical_compound_source 'Apuan Alps, Tuscany, Italy' _chemical_formula_sum 'Fe2.937 Mg.063 S4 O30 H28' _cell_length_a 6.4512 _cell_length_b 15.3227 _cell_length_c 6.3253 _cell_angle_alpha 90.131 _cell_angle_beta 100.900 _cell_angle_gamma 85.966 _cell_volume 612.414 _exptl_crystal_density_diffrn 2.175 _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 0.93700 0.02334 Mg1 0.00000 0.00000 0.00000 0.06300 0.02334 Fe2 0.33834 0.32049 0.59415 1.00000 0.01584 S1 0.59254 0.16805 0.36383 1.00000 0.01818 S2 0.75975 0.38681 0.90753 1.00000 0.01631 O1 0.43250 0.20875 0.48398 1.00000 0.02650 O2 0.58270 0.21823 0.16491 1.00000 0.03730 O3 0.80602 0.17060 0.49456 1.00000 0.02670 O4 0.53910 0.07822 0.32330 1.00000 0.03930 O5 0.62150 0.33040 0.75706 1.00000 0.03100 O6 0.64340 0.42237 0.06784 1.00000 0.02890 O7 0.82501 0.45656 0.78220 1.00000 0.03150 O8 0.94463 0.33050 0.00823 1.00000 0.02560 OW1 0.24810 0.04966 0.86820 1.00000 0.04900 OW2 0.11250 0.04925 0.31040 1.00000 0.04060 OW3 0.17620 0.88257 0.09140 1.00000 0.05200 OW4 0.25766 0.25557 0.84328 1.00000 0.02528 OW5 0.03497 0.30762 0.44176 1.00000 0.02332 OW6 0.21832 0.43552 0.69710 1.00000 0.02760 OW7 0.37797 0.38788 0.33444 1.00000 0.02820 H1 0.33500 0.00940 0.82900 1.00000 0.07000 H2 0.33000 0.07900 0.97500 1.00000 0.17000 H3 0.25300 0.05700 0.33300 1.00000 0.07900 H4 0.04800 0.08100 0.40000 1.00000 0.08400 H5 0.18200 0.86270 0.21900 1.00000 0.04900 H6 0.23800 0.84690 0.00600 1.00000 0.06500 H7 0.36500 0.24000 0.95900 1.00000 0.05600 H8 0.15000 0.27930 0.89700 1.00000 0.04700 H9 -0.03500 0.26400 0.47800 1.00000 0.04600 H10 0.00500 0.31590 0.29800 1.00000 0.03700 H11 0.08200 0.43890 0.73000 1.00000 0.05900 H12 0.27300 0.47300 0.80900 1.00000 0.08700 H13 0.31300 0.44150 0.29000 1.00000 0.08100 H14 0.47600 0.38060 0.24800 1.00000 0.05500 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 0.02399 0.02376 0.02183 0.00261 0.00480 -0.00112 Mg1 0.02399 0.02376 0.02183 0.00261 0.00480 -0.00112 Fe2 0.01359 0.01829 0.01571 -0.00087 0.00304 -0.00113 S1 0.01640 0.02030 0.01781 0.00112 0.00407 -0.00117 S2 0.01231 0.01854 0.01806 0.00022 0.00325 -0.00071 O1 0.02610 0.02320 0.03340 0.00000 0.01460 -0.00710 O2 0.03180 0.05650 0.02250 0.00950 0.00690 0.01450 O3 0.01920 0.03240 0.02680 -0.00170 0.00020 0.00500 O4 0.03120 0.02520 0.06510 -0.00520 0.01750 -0.01920 O5 0.01890 0.03990 0.03190 -0.00490 -0.00210 -0.01070 O6 0.02970 0.02650 0.03550 -0.00200 0.01850 -0.00730 O7 0.02950 0.02580 0.04260 0.00260 0.01710 0.01120 O8 0.01730 0.03570 0.02220 0.00710 0.00240 0.00460 OW1 0.04720 0.03710 0.07400 -0.01170 0.03700 -0.01980 OW2 0.02870 0.05600 0.03510 -0.00020 0.00230 -0.01910 OW3 0.08090 0.04640 0.02770 0.03770 0.02320 0.01220 OW4 0.02190 0.03430 0.02040 0.00290 0.00750 0.00350 OW5 0.01720 0.03130 0.02020 -0.00570 -0.00120 0.00270 OW6 0.02350 0.02410 0.03840 -0.00340 0.01310 -0.01140 OW7 0.02920 0.02780 0.03110 0.00640 0.01740 0.01000