data_global _chemical_name_mineral 'Seeligerite' loop_ _publ_author_name 'Bindi L' 'Welch M D' 'Bonazzi P' 'Pratesi G' 'Menchetti S' _journal_name_full 'Mineralogical Magazine' _journal_volume 71 _journal_year 2008 _journal_page_first 771 _journal_page_last 783 _publ_section_title ; The crystal structure of seeligerite, Pb3IO4Cl3, a rare Pb-I-oxychloride from the San Rafael mine, Sierra Gorda, Chile ; _database_code_amcsd 0014582 _chemical_compound_source 'San Rafael mine, Sierra Gorda, Chile' _chemical_formula_sum 'Pb3 I O4 Cl3' _cell_length_a 7.971 _cell_length_b 7.976 _cell_length_c 27.341 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1738.250 _exptl_crystal_density_diffrn 7.022 _symmetry_space_group_name_H-M 'C m m 2' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,z' '1/2-x,1/2+y,z' '-x,-y,z' '1/2-x,1/2-y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pb1 0.00000 0.00000 0.00120 0.03910 Pb2 0.00000 0.00000 0.32526 0.02840 Pb3 0.00000 0.50000 0.32043 0.03280 Pb4 0.00000 0.00000 0.65541 0.03040 Pb5 0.00000 0.50000 0.65998 0.03350 Pb6 0.00000 0.50000 0.93079 0.03660 Pb7 0.25000 0.25000 0.15868 0.02880 Pb8 0.25000 0.25000 0.82289 0.03070 Pb9 0.25000 0.25000 0.56002 0.06140 I1 0.00000 0.00000 0.90611 0.03580 I2 0.25000 0.25000 0.42342 0.01950 I3 0.00000 0.50000 0.07382 0.01160 O1 0.00000 0.70970 0.10810 0.03400 O2 0.21010 0.50000 0.10790 0.03400 O3 0.23130 0.00000 0.88400 0.02300 O4 0.00000 -0.23110 0.88400 0.02300 O5 0.24890 0.00000 0.60970 0.08400 O6 0.00000 0.24900 0.60850 0.08500 O7 0.24930 0.50000 0.42120 0.03700 O8 0.00000 0.25070 0.42110 0.03700 Cl1 0.00000 0.00000 0.19870 0.01800 Cl2 0.25000 0.25000 0.70260 0.03700 Cl3 0.00000 0.50000 0.79640 0.04100 Cl4 0.00000 0.00000 0.78520 0.03600 Cl5 0.25000 0.25000 0.29810 0.03600 Cl6 0.00000 0.00000 0.51080 0.06600 Cl7 0.25000 0.25000 -0.01790 0.04660 Cl8 0.00000 0.50000 0.20880 0.01390 Cl9 0.00000 0.50000 0.49210 0.02900 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 Pb1 0.03910 0.03900 0.03920 0.00000 0.00000 0.00000 Pb2 0.02800 0.02800 0.02910 0.00000 0.00000 0.00000 Pb3 0.03280 0.03270 0.03280 0.00000 0.00000 0.00000 Pb4 0.02950 0.02970 0.03210 0.00000 0.00000 0.00000 Pb5 0.03290 0.03280 0.03500 0.00000 0.00000 0.00000 Pb6 0.03610 0.03600 0.03780 0.00000 0.00000 0.00000 Pb7 0.02780 0.02770 0.03090 0.00020 0.00000 0.00000 Pb8 0.03070 0.03060 0.03080 0.00010 0.00000 0.00000 Pb9 0.06050 0.06050 0.06320 -0.00020 0.00000 0.00000 I1 0.03400 0.03400 0.03900 0.00000 0.00000 0.00000 I2 0.01970 0.01970 0.01900 -0.00010 0.00000 0.00000 I3 0.01210 0.01200 0.01080 0.00000 0.00000 0.00000 O1 0.03300 0.03100 0.03900 0.00000 0.00000 0.00200 O2 0.03200 0.03300 0.03900 0.00000 0.00300 0.00000 O3 0.02600 0.02900 0.01400 0.00000 -0.00400 0.00000 O4 0.02900 0.02500 0.01400 0.00000 0.00000 0.00400 O5 0.07000 0.09000 0.09000 0.00000 0.01000 0.00000 O6 0.08000 0.07000 0.10000 0.00000 0.00000 -0.01000 O7 0.03600 0.04100 0.03300 0.00000 -0.00200 0.00000 O8 0.04000 0.03600 0.03400 0.00000 0.00000 0.00300 Cl1 0.02200 0.02200 0.00900 0.00000 0.00000 0.00000 Cl2 0.03700 0.03800 0.03600 0.00100 0.00000 0.00000 Cl3 0.04700 0.04600 0.03000 0.00000 0.00000 0.00000 Cl4 0.03400 0.03400 0.04000 0.00000 0.00000 0.00000 Cl5 0.03500 0.03500 0.03900 -0.00100 0.00000 0.00000 Cl6 0.07200 0.07100 0.05600 0.00000 0.00000 0.00000 Cl7 0.05100 0.05100 0.03700 -0.00300 0.00000 0.00000 Cl8 0.01500 0.01500 0.01200 0.00000 0.00000 0.00000 Cl9 0.02800 0.02900 0.03100 0.00000 0.00000 0.00000