data_global _chemical_name_mineral 'Caracolite' loop_ _publ_author_name 'Schneider W' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1969 _journal_year 1969 _journal_page_first 58 _journal_page_last 64 _publ_section_title ; Bestimmung einer uberstruktur am caracolit ; _database_code_amcsd 0014735 _chemical_compound_source 'Caracoles, Chile' _chemical_formula_sum 'Na3 Pb2 S3 O12 Cl' _cell_length_a 19.62 _cell_length_b 9.81 _cell_length_c 7.14 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120.0 _cell_volume 1190.137 _exptl_crystal_density_diffrn 4.504 _symmetry_space_group_name_H-M 'P 1 1 21/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,1/2+z' 'x,y,1/2-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 Na1 0.16200 0.65600 -0.00900 1.00000 0.03166 Na2 0.33200 0.32700 -0.00900 1.00000 0.03166 Na3 0.00200 0.26000 0.25000 1.00000 0.00633 Na4 0.36400 0.73900 0.25000 1.00000 0.00633 Pb1 0.50730 0.25980 0.25000 1.00000 0.02153 Pb2 0.87550 0.75990 0.25000 1.00000 0.02913 Pb3 0.12000 0.98560 0.25000 1.00000 0.02913 Pb4 0.62270 0.99400 0.25000 1.00000 0.02660 S1 0.21000 0.38500 0.25000 1.00000 0.02280 S2 0.71100 0.38800 0.25000 1.00000 0.00507 S3 0.80200 0.02100 0.25000 1.00000 0.00507 S4 0.31000 0.02800 0.25000 1.00000 0.01267 S5 0.98200 0.59300 0.25000 1.00000 0.02660 S6 0.49000 0.58300 0.25000 1.00000 0.00507 O1 0.18800 0.27900 0.42900 1.00000 0.04433 O2 0.67800 0.27000 0.42900 1.00000 0.04813 O3 0.85200 0.08200 0.42900 1.00000 0.04686 O4 0.36300 0.10200 0.42900 1.00000 0.04179 O5 0.95200 0.63900 0.42900 1.00000 0.04559 O6 0.43100 0.61600 0.42900 1.00000 0.05193 O7 0.30300 0.47200 0.25000 1.00000 0.02280 O8 0.78500 0.46200 0.25000 1.00000 0.01646 O9 0.77900 0.13800 0.25000 1.00000 0.04179 O10 0.25800 0.07900 0.25000 1.00000 0.01900 O11 0.94100 0.41700 0.25000 1.00000 0.01646 O12 0.43500 0.39200 0.25000 1.00000 0.02280 O13 0.16200 0.46900 0.25000 1.00000 0.01773 O14 0.65500 0.46400 0.25000 1.00000 0.03546 O15 0.73900 0.83800 0.25000 1.00000 0.02280 O16 0.25500 0.89300 0.25000 1.00000 0.02533 O17 0.04400 0.65200 0.25000 1.00000 0.04053 O18 0.56800 0.66400 0.25000 1.00000 0.04559 Cl1 0.00200 0.05100 0.00000 0.50000 0.03800 Cl2 0.52100 0.04800 0.00000 0.50000 0.01520