data_global _chemical_name_mineral 'Siderotil' loop_ _publ_author_name 'Peterson R C' 'Roeder P L' 'Zhang Y' _journal_name_full 'The Canadian Mineralogist' _journal_volume 41 _journal_year 2003 _journal_page_first 671 _journal_page_last 676 _publ_section_title ; The atomic structure of siderotil, (Fe,Cu)SO4.5H2O ; _database_code_amcsd 0005844 _chemical_compound_source 'Richmond Cu-Zn-pyrite mine, Iron Mountain, California, USA' _chemical_formula_sum 'Cu.54 Fe1.35 Zn.05 Mg.06 S2 O18 H20' _cell_length_a 6.292 _cell_length_b 10.632 _cell_length_c 6.072 _cell_angle_alpha 82.63 _cell_angle_beta 110.02 _cell_angle_gamma 105.19 _cell_volume 367.983 _exptl_crystal_density_diffrn 2.196 _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 CuM1 0.00000 0.00000 0.00000 0.54000 0.02700 FeM1 0.00000 0.00000 0.00000 0.35000 0.02700 ZnM1 0.00000 0.00000 0.00000 0.05000 0.02700 MgM1 0.00000 0.00000 0.00000 0.06000 0.02700 FeM2 0.50000 0.50000 0.00000 0.76000 0.02140 FeM2 0.50000 0.50000 0.00000 0.11000 0.02140 FeM2 0.50000 0.50000 0.00000 0.13000 0.02140 S 0.03010 0.28860 0.65190 1.00000 0.02040 O1 0.92560 0.15190 0.70500 1.00000 0.03230 O2 0.26280 0.32690 0.82900 1.00000 0.03000 O3 0.88380 0.37480 0.65540 1.00000 0.02950 O4 0.05810 0.29880 0.41770 1.00000 0.03030 Wat5 0.82830 0.07500 0.15850 1.00000 0.03490 Wat6 0.30970 0.11730 0.18070 1.00000 0.03270 Wat7 0.47650 0.40400 0.31710 1.00000 0.03160 Wat8 0.76030 0.40610 0.02770 1.00000 0.03280 Wat9 0.44760 0.13020 0.66310 1.00000 0.03730 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 CuM1 0.02750 0.02970 0.02330 0.00730 0.00720 -0.00060 FeM1 0.02750 0.02970 0.02330 0.00730 0.00720 -0.00060 ZnM1 0.02750 0.02970 0.02330 0.00730 0.00720 -0.00060 MgM1 0.02750 0.02970 0.02330 0.00730 0.00720 -0.00060 FeM2 0.02050 0.02550 0.01830 0.00660 0.00630 0.00150 FeM2 0.02050 0.02550 0.01830 0.00660 0.00630 0.00150 FeM2 0.02050 0.02550 0.01830 0.00660 0.00630 0.00150 S 0.01770 0.02540 0.01680 0.00520 0.00460 0.00080 O1 0.02800 0.03000 0.03200 0.00000 0.00800 0.00200 O2 0.02400 0.03100 0.02700 0.00500 -0.00100 0.00100 O3 0.02500 0.04100 0.02600 0.01500 0.00600 -0.00300 O4 0.03400 0.04100 0.02100 0.01200 0.01200 0.00100 Wat5 0.03900 0.03500 0.03500 0.00600 0.01800 -0.00400 Wat6 0.03400 0.02800 0.03400 0.00200 0.01100 -0.00200 Wat7 0.03000 0.04300 0.02100 0.00900 0.00900 0.00600 Wat8 0.02900 0.04700 0.02800 0.02000 0.00900 0.00000 Wat9 0.02700 0.04300 0.03700 0.00800 0.00800 0.00700