data_global _chemical_name_mineral 'Sarrabusite' loop_ _publ_author_name 'Gemmi M' 'Campostrini I' 'Demartin F' 'Gorelik T E' 'Gamaccioli C M' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 68 _journal_year 2012 _journal_page_first 15 _journal_page_last 23 _publ_section_title ; Structure of the new mineral sarrabusite, Pb5CuCl4(SeO3)4, solved by manual electron-diffraction tomography Note: Automated data ; _database_code_amcsd 0018633 _chemical_compound_source 'Baccu Locci mine, near Villaputzu, Sardinia, Italy' _chemical_formula_sum 'Pb5 Se4 Cu Cl4 O12' _cell_length_a 24.917 _cell_length_b 5.506 _cell_length_c 14.242 _cell_angle_alpha 90 _cell_angle_beta 101.77 _cell_angle_gamma 90 _cell_volume 1912.821 _exptl_crystal_density_diffrn 6.074 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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 0.10790 0.06270 0.17310 0.03330 Pb2 0.26800 0.01030 0.36800 0.03330 Pb3 0.00000 0.55420 0.25000 0.03330 Se1 0.16490 0.49850 0.32610 0.02700 Se2 0.04450 0.00840 0.40930 0.02700 Cu 0.00000 0.50000 0.50000 0.03600 Cl1 0.29310 0.49500 0.45990 0.03500 Cl2 0.10170 0.49900 0.53230 0.03500 O1 0.18590 0.74800 0.27640 0.02600 O2 0.06810 0.88800 0.30610 0.02600 O3 0.19440 0.25200 0.27090 0.02600 O4 0.00220 0.25300 0.38160 0.02600 O5 -0.01290 0.78800 0.40940 0.02600 O6 0.09950 0.40400 0.27160 0.02600