data_global _chemical_name_mineral 'Bukovskyite' loop_ _publ_author_name 'Majzlan J' 'Lazic B' 'Armbruster T' 'Johnson M B' 'White M A' 'Fisher R A' 'Plasil J' 'Loun J' 'Skoda R' 'Novak M' _journal_name_full 'Journal of Mineralogical and Petrological Sciences' _journal_volume 107 _journal_year 2012 _journal_page_first 133 _journal_page_last 148 _publ_section_title ; Crystal structure, thermodynamic properties, and paragenesis of bukovskyite, Fe2(AsO4)(SO4)(OH)*9H2O ; _database_code_amcsd 0019196 _chemical_compound_source 'GroBvoigtsberg, Germany' _chemical_formula_sum 'Fe2 As S O18 H19' _cell_length_a 7.549 _cell_length_b 10.305 _cell_length_c 10.904 _cell_angle_alpha 115.136 _cell_angle_beta 99.798 _cell_angle_gamma 92.864 _cell_volume 749.581 _exptl_crystal_density_diffrn 2.330 _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_U_iso_or_equiv Fe1 0.30234 0.79994 0.27731 0.01320 Fe2 0.13319 0.81929 0.57647 0.01300 As1 -0.26867 0.88420 0.45416 0.01267 S1 0.70880 0.79879 0.91584 0.01810 O1 -0.13170 0.78150 0.49820 0.01510 O2 0.19690 0.73490 0.39340 0.01690 O3 -0.15880 0.97880 0.39010 0.01460 O4 0.35380 0.85220 0.12240 0.02040 O5 -0.44490 0.77300 0.33090 0.01610 O6 0.78520 0.89670 0.86670 0.02500 O7 0.66690 0.88270 1.05260 0.02760 O8 0.26100 0.58960 0.11670 0.02240 O9 -0.34080 0.99520 0.59600 0.01580 O10 0.09370 0.88250 0.77400 0.02170 O11 0.54400 0.71000 0.81640 0.03130 O12 0.03760 0.81390 0.19570 0.02650 O13 0.40480 0.85290 0.66920 0.02460 O14 0.84180 0.70270 0.92970 0.02540 O15 0.13540 0.62510 0.57450 0.01920 OW1 -0.35400 0.49320 0.13780 0.02900 OW2 0.02050 0.52710 0.74400 0.02550 OW3 -0.31790 0.57680 0.55480 0.05420 H4 0.31100 0.92600 0.11900 0.05000 H4A 0.45900 0.84500 0.09200 0.05000 HW11 -0.43700 0.43100 0.14900 0.08000 HW12 -0.38500 0.58000 0.17700 0.08000 HW21 0.13000 0.51800 0.78200 0.08000 HW22 -0.02900 0.59300 0.81000 0.08000 H12 -0.00700 0.77500 0.11100 0.05000 H12A -0.04000 0.85700 0.24800 0.05000 H15 0.20700 0.55900 0.53200 0.05000 H15A 0.08100 0.60100 0.63100 0.05000 H10 -0.01000 0.87800 0.80200 0.05000 H10A 0.16400 0.95900 0.83300 0.05000 H8 0.30800 0.57100 0.04200 0.05000 H8A 0.24900 0.51300 0.12800 0.05000 HW31 -0.39000 0.58600 0.60800 0.08000 HW32 -0.25300 0.64900 0.60800 0.08000 H2 0.14000 0.66200 0.35400 0.05000 H13 0.49500 0.89300 0.64300 0.05000 H13A 0.43700 0.79600 0.70300 0.05000 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 0.01190 0.01640 0.01040 0.00290 0.00140 0.00530 Fe2 0.01220 0.01530 0.01230 0.00260 0.00210 0.00700 As1 0.01110 0.01420 0.01240 0.00290 0.00120 0.00600 S1 0.01780 0.02030 0.01620 0.00330 0.00200 0.00860 O1 0.00990 0.01700 0.02300 0.00530 0.00120 0.01410 O2 0.02100 0.01300 0.01500 -0.00220 0.00680 0.00440 O3 0.01600 0.01700 0.01200 0.00150 0.00290 0.00690 O4 0.02000 0.02600 0.02200 0.00710 0.00910 0.01490 O5 0.00980 0.01600 0.01800 0.00330 -0.00020 0.00470 O6 0.02400 0.02900 0.03100 0.00510 0.01100 0.01900 O7 0.02200 0.03500 0.02500 0.00710 0.01400 0.00800 O8 0.02900 0.01800 0.01800 0.00200 0.00890 0.00360 O9 0.01400 0.01700 0.01800 0.00470 0.00480 0.00810 O10 0.02400 0.02800 0.01400 0.00060 0.00740 0.00890 O11 0.03200 0.03200 0.02700 -0.00900 -0.01100 0.01900 O12 0.01800 0.04100 0.01400 0.01300 -0.00040 0.00700 O13 0.01400 0.03400 0.03300 0.00000 -0.00100 0.02500 O14 0.03100 0.02800 0.01900 0.01350 0.00400 0.01100 O15 0.02500 0.01700 0.02100 0.00590 0.01070 0.01170 OW1 0.02900 0.02800 0.02900 0.00300 0.00700 0.01200 OW2 0.02900 0.02300 0.02600 0.00400 0.00800 0.01200 OW3 0.07000 0.03700 0.07500 0.01900 0.04900 0.02800