data_global _chemical_name_mineral 'Romerite' loop_ _publ_author_name 'Biagioni C' 'Mauro D' 'Pasero M' _journal_name_full 'Minerals' _journal_volume 10 _journal_year 2020 _journal_page_first _journal_page_last 1092 _publ_section_title ; Sulfates from the pyrite ore deposits of the Apuan Alps (Tuscany, Italy): A review ; _database_code_amcsd 0021053 _chemical_compound_source 'Locality: Monte Arsiccio mine, Tuscany, Italy' _chemical_formula_sum 'Fe2.893 Mg.107 S4 O30 H28' _cell_length_a 6.4593 _cell_length_b 15.3310 _cell_length_c 6.3279 _cell_angle_alpha 90.107 _cell_angle_beta 100.948 _cell_angle_gamma 85.818 _cell_volume 613.547 _exptl_crystal_density_diffrn 2.167 _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 0.89300 0.02200 Mg1 0.00000 0.00000 0.00000 0.10700 0.02200 Fe2 0.33832 0.32050 0.59420 1.00000 0.01490 S1 0.59259 0.16800 0.36398 1.00000 0.01743 S2 0.75973 0.38687 0.90752 1.00000 0.01561 O1 0.43220 0.20864 0.48420 1.00000 0.02570 O2 0.58280 0.21804 0.16500 1.00000 0.03560 O3 0.80590 0.17048 0.49450 1.00000 0.02500 O4 0.53880 0.07838 0.32410 1.00000 0.03800 O5 0.62070 0.33081 0.75700 1.00000 0.03070 O6 0.64380 0.42232 0.06810 1.00000 0.02750 O7 0.82530 0.45630 0.78200 1.00000 0.03040 O8 0.94470 0.33050 0.00800 1.00000 0.02460 OW1 0.24870 0.04975 0.86900 1.00000 0.04740 OW2 0.11240 0.04941 0.30970 1.00000 0.03960 OW3 0.17620 0.88282 0.09090 1.00000 0.04920 OW4 0.25740 0.25575 0.84290 1.00000 0.02430 OW5 0.03540 0.30767 0.44230 1.00000 0.02240 OW6 0.21810 0.43558 0.69660 1.00000 0.02680 OW7 0.37760 0.38785 0.33510 1.00000 0.02710 H1 0.31000 0.01100 0.78800 1.00000 0.08000 H2 0.09900 0.05700 0.85000 1.00000 0.51000 H3 0.25000 0.06200 0.35200 1.00000 0.07900 H4 0.03700 0.08000 0.40000 1.00000 0.10000 H5 0.16200 0.85900 0.21900 1.00000 0.06600 H6 0.21900 0.83900 0.00800 1.00000 0.07200 H7 0.35900 0.23800 0.95900 1.00000 0.06800 H8 0.14400 0.28300 0.89900 1.00000 0.04600 H9 -0.03600 0.26120 0.46700 1.00000 0.02700 H10 0.00600 0.31700 0.29600 1.00000 0.05800 H11 0.07600 0.43900 0.71200 1.00000 0.05400 H12 0.27200 0.47800 0.79100 1.00000 0.10000 H13 0.31400 0.44380 0.30800 1.00000 0.06500 H14 0.47700 0.37900 0.25200 1.00000 0.05300 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 0.02280 0.02340 0.01940 0.00240 0.00460 -0.00140 Mg1 0.02280 0.02340 0.01940 0.00240 0.00460 -0.00140 Fe2 0.01300 0.01800 0.01380 -0.00112 0.00307 -0.00147 S1 0.01590 0.02030 0.01610 0.00100 0.00400 -0.00150 S2 0.01130 0.01870 0.01690 -0.00020 0.00310 -0.00130 O1 0.02580 0.02210 0.03270 -0.00020 0.01500 -0.00800 O2 0.03090 0.05670 0.01840 0.00870 0.00700 0.01430 O3 0.01770 0.03140 0.02420 -0.00260 -0.00110 0.00520 O4 0.03080 0.02560 0.06140 -0.00530 0.01740 -0.01990 O5 0.01940 0.04020 0.03050 -0.00500 -0.00150 -0.01060 O6 0.02910 0.02510 0.03340 -0.00250 0.01860 -0.00760 O7 0.02740 0.02650 0.04080 0.00160 0.01640 0.01140 O8 0.01730 0.03440 0.02100 0.00540 0.00390 0.00500 OW1 0.04770 0.03640 0.06900 -0.01110 0.03740 -0.02000 OW2 0.02780 0.05580 0.03340 -0.00100 0.00270 -0.01950 OW3 0.07600 0.04700 0.02360 0.03540 0.02180 0.01160 OW4 0.02200 0.03390 0.01790 0.00210 0.00790 0.00310 OW5 0.01680 0.02990 0.01920 -0.00640 -0.00140 0.00240 OW6 0.02350 0.02370 0.03590 -0.00300 0.01220 -0.01130 OW7 0.02770 0.02770 0.02910 0.00550 0.01590 0.00870