data_global _chemical_name_mineral 'Djurleite' loop_ _publ_author_name 'Evans H T' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 150 _journal_year 1979 _journal_page_first 299 _journal_page_last 320 _publ_section_title ; The crystal structures of low chalocite and djurleite ; _database_code_amcsd 0010818 _chemical_compound_source 'Ozark Lead Co. mine at Sweetwater, Missouri, USA' _chemical_formula_sum 'Cu31 S16' _cell_length_a 26.897 _cell_length_b 15.745 _cell_length_c 13.565 _cell_angle_alpha 90 _cell_angle_beta 90.13 _cell_angle_gamma 90 _cell_volume 5744.671 _exptl_crystal_density_diffrn 5.742 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 0.05890 0.49920 0.00200 Cu2 0.06300 0.75520 0.00600 Cu3 0.06590 0.12860 0.24660 Cu4 0.06590 0.98990 0.49440 Cu5 0.05580 0.24250 0.49990 Cu6 0.06430 0.50850 0.49520 Cu7 0.06740 0.11260 0.75930 Cu8 0.06160 0.35980 0.74330 Cu9 0.06830 0.61550 0.75420 Cu10 0.18840 0.99950 0.99790 Cu11 0.19310 0.25350 0.99360 Cu12 0.18060 0.74590 0.98920 Cu13 0.18870 0.12550 0.23890 Cu14 0.19460 0.62140 0.24950 Cu15 0.19010 0.87060 0.24230 Cu16 0.18110 0.99870 0.48340 Cu17 0.19430 0.75030 0.49520 Cu18 0.18110 0.13360 0.75490 Cu19 0.18880 0.38520 0.74150 Cu20 0.19280 0.87750 0.73890 Cu21 0.01630 0.15310 0.06630 Cu22 0.01710 0.39050 0.13710 Cu23 0.01830 0.63440 0.12370 Cu24 0.01490 0.87610 0.12420 Cu25 0.01440 0.28960 0.30640 Cu26 0.01590 0.46450 0.31910 Cu27 0.01740 0.73910 0.33350 Cu28 0.01420 0.10450 0.59310 Cu29 0.01050 0.38830 0.56200 Cu30 0.01710 0.85990 0.63320 Cu31 0.01480 0.96680 0.81340 Cu32 0.10820 0.08240 0.07170 Cu33 0.10730 0.34260 0.06300 Cu34 0.10350 0.91100 0.05070 Cu35 0.10770 0.53460 0.31230 Cu36 0.11250 0.76670 0.32680 Cu37 0.10870 0.95730 0.31590 Cu38 0.10770 0.65890 0.56110 Cu39 0.10760 0.83300 0.55800 Cu40 0.10460 0.00740 0.88740 Cu41 0.10740 0.25010 0.87720 Cu42 0.11290 0.47170 0.83400 Cu43 0.10950 0.77480 0.81620 Cu44 0.13900 0.49940 0.12780 Cu45 0.13740 0.73220 0.14830 Cu46 0.13900 0.17000 0.42200 Cu47 0.13980 0.36650 0.42110 Cu48 0.14070 0.00560 0.65810 Cu49 0.14550 0.25510 0.61010 Cu50 0.14450 0.50310 0.61630 Cu51 0.14280 0.59760 0.93030 Cu52 0.22410 0.28840 0.18610 Cu53 0.22980 0.46220 0.19870 Cu54 0.23440 0.13810 0.42370 Cu55 0.23420 0.39100 0.40780 Cu56 0.23110 0.58840 0.43660 Cu57 0.23400 0.54090 0.69250 Cu58 0.23220 0.71430 0.68140 Cu59 0.23060 0.40860 0.93660 Cu60 0.23670 0.63450 0.87590 Cu61 0.23560 0.85340 0.91220 Cu62 0.12770 0.26150 0.24460 S1 0.06460 0.99110 0.17430 S2 0.05700 0.25670 0.16340 S3 0.05870 0.51270 0.17460 S4 0.05630 0.75560 0.17470 S5 0.06210 0.11670 0.41390 S6 0.05690 0.37290 0.41920 S7 0.06980 0.63260 0.41140 S8 0.06690 0.86370 0.41460 S9 0.05690 0.99320 0.66260 S10 0.06610 0.23560 0.66660 S11 0.06450 0.49040 0.66660 S12 0.06830 0.74770 0.67180 S13 0.06500 0.13140 0.92760 S14 0.06340 0.37460 0.91490 S15 0.06170 0.62970 0.92360 S16 0.06600 0.87530 0.90310 S17 0.18860 0.12910 0.07410 S18 0.18720 0.38340 0.07900 S19 0.18340 0.62330 0.08010 S20 0.18380 0.87000 0.07480 S21 0.18890 0.00440 0.32070 S22 0.19280 0.25700 0.34140 S23 0.18710 0.49510 0.33740 S24 0.19500 0.74730 0.32900 S25 0.18270 0.12390 0.57680 S26 0.18220 0.37800 0.57180 S27 0.19000 0.62160 0.58000 S28 0.18750 0.87780 0.57550 S29 0.18510 0.99890 0.82560 S30 0.18820 0.26030 0.82710 S31 0.19340 0.50800 0.83700 S32 0.19150 0.75280 0.82460 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 Cu1 0.03600 0.02200 0.02000 -0.00100 0.01000 -0.00400 Cu2 0.03000 0.02400 0.02400 -0.00300 0.01000 0.00600 Cu3 0.03100 0.01500 0.02100 0.00000 0.01200 -0.00200 Cu4 0.05500 0.02000 0.01600 0.00700 0.00600 -0.00200 Cu5 0.02700 0.01800 0.02400 0.00200 0.00900 0.00600 Cu6 0.03500 0.02100 0.02800 -0.00500 0.00200 0.00400 Cu7 0.02800 0.02300 0.01300 -0.00300 0.00800 -0.00100 Cu8 0.05200 0.02100 0.02000 -0.00500 0.00100 -0.00500 Cu9 0.02700 0.01500 0.01300 -0.00100 0.00800 0.00100 Cu10 0.02500 0.02000 0.02300 0.00200 0.00500 0.00300 Cu11 0.03100 0.02300 0.01900 -0.00100 -0.00200 0.00000 Cu12 0.07000 0.05900 0.05300 -0.00500 0.01900 0.00400 Cu13 0.04100 0.02600 0.02200 0.00200 -0.00200 0.00200 Cu14 0.03300 0.03400 0.02200 0.00200 -0.00600 0.00200 Cu15 0.02100 0.01600 0.01400 -0.00300 0.00900 0.00000 Cu16 0.03800 0.02400 0.02700 0.00000 0.01300 0.00100 Cu17 0.02400 0.02200 0.01300 -0.00200 0.00300 0.01300 Cu18 0.03600 0.01900 0.02200 -0.00100 0.00200 -0.00200 Cu19 0.04600 0.01800 0.01200 0.00000 0.00100 0.00000 Cu20 0.04500 0.01700 0.03400 0.00000 0.00000 -0.00100 Cu21 0.01900 0.02600 0.01800 -0.00200 0.01200 -0.00400 Cu22 0.02300 0.01700 0.02800 -0.00400 0.01600 -0.00400 Cu23 0.02500 0.02000 0.04700 -0.00300 0.00700 0.00700 Cu24 0.01200 0.01900 0.02900 -0.00300 0.00300 -0.00200 Cu25 0.02200 0.01900 0.01700 -0.00200 0.00200 0.00300 Cu26 0.02300 0.02700 0.02700 0.00200 0.00300 0.00500 Cu27 0.01300 0.06300 0.04500 0.00100 0.00100 0.01100 Cu28 0.02200 0.02900 0.04700 0.00700 0.00100 0.00100 Cu29 0.02800 0.03400 0.07300 0.00900 0.04000 0.02300 Cu30 0.01700 0.01900 0.04700 0.00300 0.01100 0.01100 Cu31 0.01300 0.02000 0.02300 0.00200 0.01200 0.00500 Cu32 0.01700 0.02100 0.01600 0.00200 0.01200 -0.00200 Cu33 0.02000 0.02800 0.02000 -0.00300 0.00500 0.00200 Cu34 0.01800 0.02000 0.01700 0.00100 0.01000 -0.00600 Cu35 0.01400 0.05400 0.01900 0.00100 0.00300 -0.01000 Cu36 0.01400 0.05600 0.12800 0.00500 0.00900 -0.02600 Cu37 0.01900 0.04200 0.01800 -0.00100 0.01300 0.00500 Cu38 0.02500 0.01400 0.01800 0.00000 0.00200 -0.00300 Cu39 0.02300 0.03600 0.03900 0.00300 0.01300 0.01800 Cu40 0.03100 0.01900 0.01900 0.00100 0.00400 0.00100 Cu41 0.01700 0.01700 0.04000 0.00000 0.01300 -0.00100 Cu42 0.03000 0.04600 0.05300 -0.01400 0.01200 -0.00800 Cu43 0.02200 0.02900 0.02300 0.00000 0.00400 -0.00900 Cu44 0.01500 0.03000 0.02700 0.00700 0.01400 -0.00500 Cu45 0.03700 0.10500 0.08100 0.03700 0.00300 -0.03200 Cu46 0.03000 0.04000 0.04500 -0.01400 0.02200 0.00300 Cu47 0.01600 0.18400 0.03500 0.00000 0.00900 -0.00500 Cu48 0.01500 0.02800 0.03400 -0.00300 0.00500 -0.00200 Cu49 0.02700 0.02500 0.03700 -0.00400 0.00700 0.00700 Cu50 0.02000 0.02000 0.05300 0.00200 0.00400 0.00500 Cu51 0.02600 0.10800 0.07400 -0.00300 0.01300 -0.05900 Cu52 0.02300 0.03300 0.02400 0.00500 0.00800 0.00700 Cu53 0.02200 0.02800 0.02500 -0.00100 0.00500 -0.00400 Cu54 0.02800 0.08600 0.06700 0.01100 0.01600 0.01000 Cu55 0.01900 0.06400 0.10600 0.00900 0.00900 0.03500 Cu56 0.01500 0.03600 0.02900 -0.00100 0.00500 -0.00300 Cu57 0.02500 0.02900 0.02500 0.00000 0.00000 0.00100 Cu58 0.01700 0.03500 0.02100 -0.00200 0.00000 -0.00200 Cu59 0.02400 0.04300 0.04300 0.00000 0.01500 0.01600 Cu60 0.02700 0.03700 0.06300 0.00400 0.00500 -0.01500 Cu61 0.02900 0.10900 0.06700 -0.01900 -0.01300 -0.03700 Cu62 0.03200 0.03600 0.05200 0.00100 -0.01600 0.00900 S1 0.01400 0.01300 0.01700 0.00900 0.00900 -0.00300 S2 0.01600 0.00800 0.01600 -0.00200 0.01300 0.00500 S3 0.02200 0.01700 0.01000 -0.00800 -0.00200 -0.00300 S4 0.01500 0.02000 0.01000 0.00400 0.00400 -0.00300 S5 0.01900 0.02300 0.01200 -0.00600 0.00000 0.00000 S6 0.01600 0.00600 0.01100 -0.00500 -0.00100 -0.00100 S7 0.02200 0.00800 0.02100 0.00500 -0.00400 -0.00500 S8 0.02100 0.00500 0.02000 -0.00400 0.00000 -0.00500 S9 0.02700 0.01200 0.01500 -0.00800 0.01800 0.00100 S10 0.00900 0.02000 0.01400 -0.00300 0.00700 -0.00200 S11 0.01100 0.00400 0.03300 0.00000 0.00600 0.00200 S12 0.00900 0.01100 0.02200 0.00100 0.01300 0.00100 S13 0.01100 0.01000 0.01600 0.00300 0.00600 -0.00300 S14 0.01200 0.01800 0.01500 0.00300 -0.00200 -0.01100 S15 0.02600 0.04600 0.00700 0.00600 -0.00400 0.00100 S16 0.00500 0.01700 0.01800 -0.00400 -0.00500 0.01500 S17 0.01600 0.02300 0.01300 0.00400 0.00500 -0.00500 S18 0.01400 0.00900 0.01900 0.00200 -0.00200 -0.00200 S19 0.01700 0.00500 0.02700 -0.00700 0.01100 0.00300 S20 0.02400 0.00300 0.02400 0.00100 0.01300 0.00500 S21 0.02100 0.01400 0.01600 -0.00800 0.00100 -0.00300 S22 0.01700 0.00900 0.02000 0.00300 0.00800 -0.00100 S23 0.02200 0.02000 0.01100 0.02000 0.00900 0.00600 S24 0.01800 0.01300 0.01600 -0.00100 0.00000 -0.00100 S25 0.01900 0.00900 0.01600 0.00000 0.00200 -0.00100 S26 0.04200 0.01400 0.01600 -0.00800 0.00200 0.00200 S27 0.00400 0.02100 0.01400 0.00600 0.00400 -0.00300 S28 0.01000 0.01400 0.01700 -0.00500 0.00800 0.00800 S29 0.02500 0.02300 0.01500 -0.00400 0.01000 -0.00200 S30 0.01500 0.01300 0.01500 -0.00500 0.01500 -0.00300 S31 0.01600 0.01000 0.01400 -0.00500 0.00600 -0.00400 S32 0.03700 0.00600 0.01200 0.00400 0.00400 0.00100