data_global _chemical_name_mineral 'Bohuslavite' loop_ _publ_author_name 'Mauro D' 'Biagioni C' _journal_name_full 'Minerals' _journal_volume 13 _journal_year 2023 _journal_page_first _journal_page_last 286 _publ_section_title ; New crystal-structure data on bohuslavite, Fe3+4(PO4)3(SO4)(OH)(H2O)10*nH2O ; _database_code_amcsd 0021210 _chemical_compound_source 'Buca della Vena mine, Italy' _chemical_formula_sum 'Fe16 P12 S4 O128' _cell_length_a 13.3722 _cell_length_b 13.3488 _cell_length_c 21.585 _cell_angle_alpha 92.345 _cell_angle_beta 90.153 _cell_angle_gamma 120.34 _cell_volume 3321.289 _exptl_crystal_density_diffrn 1.721 _symmetry_space_group_name_H-M 'P 1' loop_ _space_group_symop_operation_xyz '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 Fe11 -0.86930 -0.88280 0.36450 1.00000 0.03680 Fe21 -0.64890 -0.67940 0.18600 1.00000 0.03690 Fe31 0.11930 -0.13750 0.19040 1.00000 0.03760 Fe41 -0.31450 -0.22710 0.32830 1.00000 0.03760 Fe51 -0.11140 -0.91450 0.18670 1.00000 0.03790 Fe61 -0.54180 -0.99860 0.33020 1.00000 0.03740 Fe71 -0.76730 -0.45980 0.32780 1.00000 0.03760 Fe81 -0.55140 -0.23730 0.15180 1.00000 0.03680 P11 -0.87730 -0.71510 0.25590 1.00000 0.03610 P21 -0.35970 -0.04540 0.25560 1.00000 0.03610 P31 -0.69510 -0.89840 0.26460 1.00000 0.03610 P41 -0.73050 -0.23620 0.25740 1.00000 0.03610 P51 -0.05680 -0.08340 0.26550 1.00000 0.03610 P61 -0.54220 -0.41340 0.24960 1.00000 0.03610 S11 -0.47250 -0.02660 0.05480 1.00000 0.06200 S21 -0.64270 -0.73140 0.45990 1.00000 0.06300 Fe12 -0.80750 -0.88870 0.86590 1.00000 0.07800 Fe22 -0.59190 -0.66690 0.68940 1.00000 0.08030 Fe32 -0.82130 -0.12910 0.68680 1.00000 0.08130 Fe42 -0.25300 -0.21480 0.83120 1.00000 0.07780 Fe52 -0.04800 -0.90080 0.68900 1.00000 0.07730 Fe62 -0.49150 -0.24200 0.65280 1.00000 0.07650 Fe72 -0.70990 -0.44940 0.83170 1.00000 0.07710 Fe82 -0.48140 -0.99170 0.82740 1.00000 0.08270 P12 -0.67100 -0.23180 0.75260 1.00000 0.07800 P22 -0.30120 -0.04210 0.75110 1.00000 0.08100 P32 -0.99960 -0.07990 0.76240 1.00000 0.07800 P42 -0.48380 -0.41050 0.76170 1.00000 0.08100 P52 -0.63130 -0.89350 0.76100 1.00000 0.07300 P62 -0.82010 -0.71310 0.76790 1.00000 0.08100 S12 -0.71740 -0.39290 0.55500 1.00000 0.07000 S22 -0.88750 -0.10260 0.96460 1.00000 0.07200 O1 -0.73500 -0.54500 0.39690 1.00000 0.05600 O2 -0.75580 -0.91220 0.32540 1.00000 0.03900 O3 -0.00900 -0.01740 0.32720 1.00000 0.04500 O4 -0.99000 -0.86500 0.41840 1.00000 0.05600 O5 -0.86210 -0.76500 0.31470 1.00000 0.04600 O6 -0.73900 -0.75000 0.41800 1.00000 0.06400 O7 -0.87400 -0.99500 0.43390 1.00000 0.06400 O8 -0.81230 -0.72620 0.19890 1.00000 0.04000 O9 -0.63180 -0.77080 0.24940 1.00000 0.03900 O10 -0.57790 -0.54180 0.24290 1.00000 0.04000 O11 -0.71900 -0.81400 0.12090 1.00000 0.06400 O12 -0.49300 -0.64100 0.14980 1.00000 0.06600 O13 -0.66000 -0.58900 0.11200 1.00000 0.07300 O14 0.00080 -0.15360 0.24600 1.00000 0.04700 O15 -0.81840 -0.19790 0.25100 1.00000 0.04200 O16 -0.18470 -0.17100 0.27270 1.00000 0.03500 O17 -0.78240 -0.96980 0.21140 1.00000 0.04700 O18 0.00400 -0.30500 0.15580 1.00000 0.07600 O19 -0.36800 -0.11930 0.31020 1.00000 0.04500 O20 -0.20600 -0.11300 0.39930 1.00000 0.07100 O21 -0.43800 -0.27900 0.39310 1.00000 0.05100 O22 0.22900 -0.13000 0.12400 1.00000 0.06000 O23 -0.95800 -2.08700 0.12370 1.00000 0.05500 O24 -0.41500 -0.35030 0.26620 1.00000 0.03500 O25 -0.26500 -0.34300 0.35950 1.00000 0.06400 O26 -0.00700 -0.77790 0.23620 1.00000 0.04100 O27 -0.23330 -0.95830 0.24480 1.00000 0.03800 O28 -0.21500 -0.04800 0.12640 1.00000 0.05900 O29 -0.99000 -0.87500 0.11850 1.00000 0.06600 O30 -0.64610 -0.16120 0.31110 1.00000 0.04300 O31 -0.42080 -0.97800 0.27480 1.00000 0.02700 O32 -0.83700 -0.58750 0.26900 1.00000 0.03600 O33 -0.60870 -0.39330 0.30050 1.00000 0.04800 O34 -0.92600 -0.50300 0.36400 1.00000 0.07400 O35 -0.69600 -0.32700 0.39590 1.00000 0.07400 O36 -0.66580 -0.22300 0.19760 1.00000 0.04700 O37 -0.41770 -0.12240 0.19790 1.00000 0.04400 O38 -0.68200 -0.35700 0.09100 1.00000 0.05900 O39 -0.54740 -0.11320 0.09830 1.00000 0.05200 O40 -0.03990 -0.00250 0.21460 1.00000 0.04200 O41 -0.16600 -0.81800 0.13770 1.00000 0.05800 O42 -0.60270 -0.93300 0.27560 1.00000 0.04000 O43 -0.42700 -0.82800 0.36990 1.00000 0.05400 O44 -0.48400 -2.06200 0.39890 1.00000 0.05100 O45 -0.65900 -2.01000 0.39520 1.00000 0.07500 O46 -0.79600 -0.36270 0.27650 1.00000 0.03800 O47 -0.44700 -0.25300 0.08920 1.00000 0.06200 O48 -0.56900 -0.37400 0.18930 1.00000 0.05400 O49 -0.53600 -0.99000 0.01320 1.00000 0.10700 O50 -0.41600 -0.07600 0.01540 1.00000 0.07900 O51 -0.38100 -0.92100 0.09040 1.00000 0.09100 O52 -0.69200 -0.83800 0.49690 1.00000 0.06600 O53 -0.54800 -0.72600 0.42200 1.00000 0.07800 O54 -0.60100 -0.62500 0.49990 1.00000 0.08600 O55 -0.75500 -0.18800 0.74670 1.00000 0.06900 O56 -0.70200 -0.91400 0.81910 1.00000 0.09500 O57 -0.56700 -0.76600 0.74390 1.00000 0.08600 O58 -0.95300 -0.00100 0.82120 1.00000 0.09200 O59 -0.80900 -0.00600 0.92530 1.00000 0.07700 O60 -0.91600 -0.88100 0.93490 1.00000 0.08300 O61 -0.66600 -0.77200 0.92560 1.00000 0.08100 O62 -0.52300 -0.53700 0.74690 1.00000 0.08200 O63 -0.43600 -0.60000 0.64900 1.00000 0.13500 O64 -0.75600 -0.72700 0.71240 1.00000 0.09200 O65 -0.58900 -0.56600 0.62380 1.00000 0.11300 O66 -0.66000 -0.80300 0.62550 1.00000 0.08500 O67 -0.93100 -0.14000 0.74400 1.00000 0.13700 O68 -0.71600 -0.96600 0.70860 1.00000 0.08000 O69 -0.88300 -0.06800 0.62120 1.00000 0.09800 O70 -0.91200 -0.28200 0.63780 1.00000 0.10900 O71 -0.70200 -0.11600 0.61970 1.00000 0.09600 O72 -0.35400 -0.35100 0.78390 1.00000 0.09300 O73 -0.78700 -0.58700 0.77690 1.00000 0.07900 O74 -0.19600 -0.30900 0.87700 1.00000 0.12100 O75 -0.32500 -0.12900 0.80220 1.00000 0.08500 O76 -0.13400 -0.07100 0.89000 1.00000 0.09400 O77 -0.37600 -0.25600 0.90140 1.00000 0.08100 O78 -0.17000 -0.96900 0.74430 1.00000 0.08400 O79 -0.94600 -0.78600 0.74640 1.00000 0.09600 O80 -0.16200 -0.01000 0.62140 1.00000 0.08000 O81 -0.99700 -0.01100 0.70690 1.00000 0.09300 O82 -0.91800 -0.83700 0.62050 1.00000 0.08600 O83 -0.07600 -0.77300 0.65080 1.00000 0.08900 O84 -0.36400 -0.11500 0.69180 1.00000 0.07800 O85 -0.51200 -0.35800 0.70750 1.00000 0.09100 O86 -0.58900 -0.19900 0.69780 1.00000 0.12400 O87 -0.39000 -0.27600 0.59680 1.00000 0.08700 O88 -0.48200 -0.14200 0.58370 1.00000 0.09200 O89 -0.61800 -0.37100 0.59500 1.00000 0.06700 O90 -0.55600 -0.40000 0.81170 1.00000 0.09200 O91 -0.12600 -0.16700 0.77580 1.00000 0.07600 O92 -0.73100 -0.35500 0.77450 1.00000 0.08000 O93 -0.71900 -0.55100 0.90080 1.00000 0.08800 O94 -0.63200 -0.30300 0.89380 1.00000 0.08000 O95 -0.88500 -0.49300 0.86270 1.00000 0.09400 O96 -0.54400 -0.93100 0.77450 1.00000 0.06500 O97 -0.59400 -0.15000 0.80650 1.00000 0.08600 O98 -0.35600 -0.97200 0.77370 1.00000 0.07900 O99 -0.41500 -0.04400 0.89250 1.00000 0.10400 O100 -0.38700 -0.82700 0.86850 1.00000 0.11200 O101 -0.60300 -0.01900 0.89500 1.00000 0.08600 O102 -0.79600 -0.76000 0.82690 1.00000 0.08100 O103 -0.74300 -0.49500 0.51470 1.00000 0.07800 O104 -0.68600 -0.30100 0.51130 1.00000 0.09400 O105 -0.82500 -0.41200 0.58530 1.00000 0.09400 O106 -0.81200 -0.12700 0.00200 1.00000 0.07900 O107 -0.96600 -0.20500 0.92510 1.00000 0.09600 O108 -0.94600 -0.05700 0.00490 1.00000 0.10300 OW1 -0.58800 -0.82600 0.02830 1.00000 0.09000 OW2 -0.78100 -0.31400 -0.00690 1.00000 0.09400 OW3 -0.17700 -0.96100 0.98530 1.00000 0.12700 OW4 -0.92100 -0.71900 0.52940 1.00000 0.10200 OW5 0.06890 -0.63860 0.02330 1.00000 0.05300 OW6 -0.93600 -0.48300 0.16400 1.00000 0.16000 OW7 -0.31900 -0.75200 0.98100 1.00000 0.25000 OW8 -0.89100 -0.29900 0.83900 1.00000 0.20000 OW9 -0.78100 -2.17200 0.47920 1.00000 0.10700 OW10 -0.00900 -0.33800 0.33400 1.00000 0.15200 OW12 -0.14200 -0.39500 0.76400 1.00000 0.22000 OW13 -0.25200 -0.38100 0.19040 1.00000 0.11500 OW14 -0.11400 -0.77400 0.36320 1.00000 0.10700 OW15 -0.42100 -0.80000 0.18830 1.00000 0.09000 OW16 -0.43200 -0.40200 0.49140 1.00000 0.08700 OW17 -0.43300 -0.57500 0.33140 1.00000 0.06900 OW18 -0.34600 -0.58400 0.53800 1.00000 0.23000 OW1A -0.08970 -2.28380 0.50060 0.72000 0.02900 OW1B -0.20200 -2.35500 0.47800 0.28000 0.02900 OW3A -0.25800 -0.88100 0.50660 0.80000 0.05000 OW3B -0.16200 -0.79300 0.53800 0.20000 0.05000 OW2A -0.39900 -0.47400 0.00890 0.61000 0.04800 OW2B -0.42400 -0.58200 0.03600 0.39000 0.04800 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 Fe11 0.00670 0.00680 0.09600 0.00290 0.00300 0.00650 Fe21 0.00810 0.00640 0.09500 0.00220 0.00520 0.00960 Fe31 0.00600 0.00800 0.09930 0.00340 0.00350 0.00810 Fe41 0.00600 0.00800 0.09930 0.00340 0.00350 0.00810 Fe51 0.00350 0.01200 0.09100 -0.00190 0.00200 0.01080 Fe61 0.01270 0.00820 0.09400 0.00710 0.00200 0.00290 Fe71 0.00600 0.00800 0.09930 0.00340 0.00350 0.00810 Fe81 0.01330 0.00940 0.08700 0.00460 0.00280 0.00720 P11 0.00300 0.00640 0.09750 0.00110 0.00360 0.00730 P21 0.00300 0.00640 0.09750 0.00110 0.00360 0.00730 P31 0.00300 0.00640 0.09750 0.00110 0.00360 0.00730 P41 0.00300 0.00640 0.09750 0.00110 0.00360 0.00730 P51 0.00300 0.00640 0.09750 0.00110 0.00360 0.00730 P61 0.00300 0.00640 0.09750 0.00110 0.00360 0.00730 S11 0.04200 0.04300 0.10000 0.01900 0.00400 0.01200 S21 0.04100 0.03100 0.11400 0.01400 -0.00700 0.00400 Fe12 0.11400 0.06800 0.06100 0.05300 0.00800 0.00800 Fe22 0.11800 0.06100 0.05800 0.04200 0.01200 0.00800 Fe32 0.11700 0.06500 0.06100 0.04600 0.00200 0.00300 Fe42 0.10900 0.07100 0.06200 0.05300 0.00700 0.00500 Fe52 0.10200 0.06400 0.05900 0.03700 0.00400 0.00700 Fe62 0.10400 0.06000 0.05800 0.03600 0.00400 0.00500 Fe72 0.09700 0.06500 0.06800 0.03900 0.00800 0.00700 Fe82 0.12700 0.07500 0.05500 0.05800 0.00200 0.00000 P12 0.12000 0.06100 0.06000 0.05100 0.00600 0.00900 P22 0.12500 0.06400 0.05800 0.05000 0.00000 0.00300 P32 0.10700 0.06400 0.06200 0.04200 0.00000 0.00400 P42 0.12500 0.06700 0.06500 0.05800 0.01100 0.01000 P52 0.09700 0.05300 0.06600 0.03500 0.00700 0.00500 P62 0.12100 0.05700 0.05900 0.04100 0.00300 0.01000 S12 0.05800 0.04900 0.10100 0.02600 -0.00300 0.00000 S22 0.06900 0.06200 0.09000 0.03700 0.00700 0.01600