data_global _chemical_name_mineral 'Izoklakeite' loop_ _publ_author_name 'Armbruster T' 'Hummel W' _journal_name_full 'American Mineralogist' _journal_volume 72 _journal_year 1987 _journal_page_first 821 _journal_page_last 831 _publ_section_title ; (Sb,Bi,Pb) ordering in sulfosalts: Crystal-structure refinement of a Bi-rich izoklakeite ; _database_code_amcsd 0001112 _chemical_formula_sum 'Bi11.536 Pb27.684 Sb6.78 (Cu1.3 Fe.7) S57' _cell_length_a 34.221 _cell_length_b 37.933 _cell_length_c 4.063 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5274.202 _exptl_crystal_density_diffrn 6.877 _symmetry_space_group_name_H-M 'P n n m' 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' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' 'x,y,-z' '-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 Bi1 0.04827 0.03469 0.50000 0.60000 0.01811 Pb1 0.04827 0.03469 0.50000 0.40000 0.01811 Sb2 0.04388 0.13345 0.00000 0.10000 0.01558 Bi2 0.04388 0.13345 0.00000 0.54000 0.01558 Pb2 0.04388 0.13345 0.00000 0.36000 0.01558 Pb3 0.04165 0.23059 0.50000 1.00000 0.02242 Sb4 0.04744 0.35911 0.00000 0.45000 0.02558 Bi4 0.04744 0.35911 0.00000 0.33000 0.02558 Pb4 0.04744 0.35911 0.00000 0.22000 0.02558 Sb5 0.04168 0.46960 0.00000 0.37000 0.05066 Bi5 0.04168 0.46960 0.00000 0.37800 0.05066 Pb5 0.04168 0.46960 0.00000 0.25200 0.05066 Pb6 0.15005 0.09886 0.50000 1.00000 0.01836 Sb7 0.14483 0.19814 0.00000 0.22000 0.01735 Bi7 0.14483 0.19814 0.00000 0.47000 0.01735 Pb7 0.14483 0.19814 0.00000 0.31000 0.01735 Pb8 0.13525 0.30089 0.50000 1.00000 0.02786 Pb9 0.13874 0.41790 0.50000 1.00000 0.02622 Pb10 0.25127 0.06784 0.00000 1.00000 0.01950 Sb11 0.25315 0.16123 0.50000 0.05000 0.01900 Bi11 0.25315 0.16123 0.50000 0.57000 0.01900 Pb11 0.25315 0.16123 0.50000 0.38000 0.01900 Sb12 0.24304 0.25901 0.00000 0.27000 0.01672 Bi12 0.24304 0.25901 0.00000 0.44000 0.01672 Pb12 0.24304 0.25901 0.00000 0.29000 0.01672 Pb13 0.24578 0.36087 0.50000 1.00000 0.03078 Sb14 0.24619 0.46486 0.00000 0.23000 0.01735 Bi14 0.24619 0.46486 0.00000 0.46000 0.01735 Pb14 0.24619 0.46486 0.00000 0.31000 0.01735 Bi15 0.37498 0.02710 0.00000 0.60000 0.02596 Pb15 0.37498 0.02710 0.00000 0.40000 0.02596 Pb16 0.36226 0.13691 0.00000 1.00000 0.02280 Pb17 0.36614 0.24655 0.00000 1.00000 0.02900 Sb18 0.35015 0.40773 0.00000 0.09000 0.02052 Bi18 0.35015 0.40773 0.00000 0.55000 0.02052 Pb18 0.35015 0.40773 0.00000 0.36000 0.02052 Pb19 0.35019 0.50372 0.50000 1.00000 0.01798 Sb20 0.45829 0.08472 0.50000 1.00000 0.02533 Sb21 0.45635 0.19443 0.50000 0.38000 0.02761 Bi21 0.45635 0.19443 0.50000 0.37000 0.02761 Pb21 0.45635 0.19443 0.50000 0.25000 0.02761 Pb22 0.43874 0.33025 0.00000 1.00000 0.02951 Sb23 0.44998 0.43673 0.50000 0.23000 0.01912 Bi23 0.44998 0.43673 0.50000 0.46000 0.01912 Pb23 0.44998 0.43673 0.50000 0.31000 0.01912 Cu24 0.33360 0.32350 0.50000 0.65000 0.02280 Fe24 0.33360 0.32350 0.50000 0.35000 0.02280 S1 0.00000 0.00000 0.00000 1.00000 0.04813 S2 -0.00330 0.10120 0.50000 1.00000 0.02533 S3 0.49890 0.31070 0.50000 1.00000 0.01267 S4 0.04840 0.31350 0.50000 1.00000 0.02660 S5 0.05140 0.41840 0.50000 1.00000 0.03040 S6 0.09760 0.06410 0.00000 1.00000 0.02153 S7 0.09030 0.16560 0.50000 1.00000 0.02406 S8 0.10060 0.25340 0.00000 1.00000 0.01646 S9 0.12030 0.36170 0.00000 1.00000 0.02153 S10 0.11780 0.47380 0.00000 1.00000 0.02026 S11 0.19640 0.03650 0.50000 1.00000 0.02406 S12 0.19970 0.12710 0.00000 1.00000 0.01773 S13 0.18810 0.22530 0.50000 1.00000 0.02786 S14 0.20400 0.31640 0.00000 1.00000 0.01773 S15 0.20770 0.40780 0.00000 1.00000 0.01646 S16 0.20570 0.49500 0.50000 1.00000 0.02913 S17 0.29510 0.10480 0.50000 1.00000 0.02026 S18 0.29390 0.18880 0.00000 1.00000 0.01520 S19 0.28940 0.27540 0.50000 1.00000 0.02913 S20 0.31350 0.34840 0.00000 1.00000 0.02026 S21 0.30230 0.43520 0.50000 1.00000 0.02280 S22 0.38610 0.08110 0.50000 1.00000 0.01646 S23 0.38210 0.18900 0.50000 1.00000 0.02153 S24 0.39100 0.29270 0.50000 1.00000 0.01520 S25 0.40080 0.38270 0.50000 1.00000 0.02913 S26 0.40520 0.47380 0.00000 1.00000 0.02660 S27 0.45420 0.02810 0.00000 1.00000 0.02660 S28 0.45200 0.13350 0.00000 1.00000 0.03420 S29 0.45190 0.24020 0.00000 1.00000 0.02026 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 Bi1 0.01900 0.02200 0.01300 -0.00300 0.00000 0.00000 Pb1 0.01900 0.02200 0.01300 -0.00300 0.00000 0.00000 Sb2 0.01500 0.01700 0.01500 0.00000 0.00000 0.00000 Bi2 0.01500 0.01700 0.01500 0.00000 0.00000 0.00000 Pb2 0.01500 0.01700 0.01500 0.00000 0.00000 0.00000 Pb3 0.02800 0.02500 0.01400 -0.00100 0.00000 0.00000 Sb4 0.02200 0.03000 0.02500 0.00000 0.00000 0.00000 Bi4 0.02200 0.03000 0.02500 0.00000 0.00000 0.00000 Pb4 0.02200 0.03000 0.02500 0.00000 0.00000 0.00000 Sb5 0.06600 0.06400 0.02300 -0.03900 0.00000 0.00000 Bi5 0.06600 0.06400 0.02300 -0.03900 0.00000 0.00000 Pb5 0.06600 0.06400 0.02300 -0.03900 0.00000 0.00000 Pb6 0.01800 0.02100 0.01600 -0.00200 0.00000 0.00000 Sb7 0.01800 0.02200 0.01100 0.00100 0.00000 0.00000 Bi7 0.01800 0.02200 0.01100 0.00100 0.00000 0.00000 Pb7 0.01800 0.02200 0.01100 0.00100 0.00000 0.00000 Pb8 0.03600 0.02700 0.02100 -0.00700 0.00000 0.00000 Pb9 0.03100 0.02600 0.02100 0.00800 0.00000 0.00000 Pb10 0.02200 0.02300 0.01400 -0.00300 0.00000 0.00000 Sb11 0.02000 0.02000 0.01500 0.00000 0.00000 0.00000 Bi11 0.02000 0.02000 0.01500 0.00000 0.00000 0.00000 Pb11 0.02000 0.02000 0.01500 0.00000 0.00000 0.00000 Sb12 0.01500 0.02000 0.01500 -0.00100 0.00000 0.00000 Bi12 0.01500 0.02000 0.01500 -0.00100 0.00000 0.00000 Pb12 0.01500 0.02000 0.01500 -0.00100 0.00000 0.00000 Pb13 0.02200 0.04000 0.03000 0.00400 0.00000 0.00000 Sb14 0.01700 0.01900 0.01600 0.00000 0.00000 0.00000 Bi14 0.01700 0.01900 0.01600 0.00000 0.00000 0.00000 Pb14 0.01700 0.01900 0.01600 0.00000 0.00000 0.00000 Bi15 0.03000 0.02700 0.02100 -0.00400 0.00000 0.00000 Pb15 0.03000 0.02700 0.02100 -0.00400 0.00000 0.00000 Pb16 0.02900 0.02200 0.01700 0.00000 0.00000 0.00000 Pb17 0.03900 0.02800 0.02000 0.00500 0.00000 0.00000 Sb18 0.02300 0.02100 0.01200 -0.00200 0.00000 0.00000 Bi18 0.02300 0.02100 0.01200 -0.00200 0.00000 0.00000 Pb18 0.02300 0.02100 0.01200 -0.00200 0.00000 0.00000 Pb19 0.01900 0.02200 0.01300 0.00100 0.00000 0.00000 Sb20 0.00700 0.04200 0.02600 0.00200 0.00000 0.00000 Sb21 0.02500 0.03400 0.02400 -0.00100 0.00000 0.00000 Bi21 0.02500 0.03400 0.02400 -0.00100 0.00000 0.00000 Pb21 0.02500 0.03400 0.02400 -0.00100 0.00000 0.00000 Pb22 0.02500 0.04100 0.02300 0.00400 0.00000 0.00000 Sb23 0.02000 0.02200 0.01600 0.00000 0.00000 0.00000 Bi23 0.02000 0.02200 0.01600 0.00000 0.00000 0.00000 Pb23 0.02000 0.02200 0.01600 0.00000 0.00000 0.00000 Cu24 0.03000 0.02200 0.01900 0.01700 0.00000 0.00000 Fe24 0.03000 0.02200 0.01900 0.01700 0.00000 0.00000