data_global _chemical_name_mineral 'Caledonite' loop_ _publ_author_name 'Giacovazzo C' 'Menchetti S' 'Scordari F' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 29 _journal_year 1973 _journal_page_first 1986 _journal_page_last 1990 _publ_section_title ; The crystal structure of caledonite, Cu2Pb5(SO4)3CO3(OH)6 ; _database_code_amcsd 0009484 _chemical_formula_sum 'Pb5 Cu2 S3 (O21 C) H6' _cell_length_a 20.089 _cell_length_b 7.146 _cell_length_c 6.560 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 941.727 _exptl_crystal_density_diffrn 5.690 _symmetry_space_group_name_H-M 'P m n 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,-y,1/2+z' '-x,y,z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pbl 0.50000 0.09180 0.50000 0.01646 Pb2 0.39960 0.41460 0.03980 0.01267 Pb3 0.33860 0.88700 0.06840 0.01140 Cu 0.25110 0.49100 0.31210 0.01140 Sl 0.50000 0.55880 0.55520 0.01140 S2 0.33670 0.12550 0.55660 0.01140 O-H1 0.16400 0.37200 0.35200 0.00253 O-H2 0.34000 0.60800 0.27400 0.01520 O-H3 0.27500 0.35600 0.06000 0.00633 O1 0.50000 0.43000 0.72800 0.03800 O2 0.50000 0.43500 0.35800 0.00380 O3 0.44100 0.68400 0.55600 0.00760 O4 0.28400 0.27400 0.56600 0.01520 O5 0.30300 0.95000 0.51600 0.01646 O6 0.37500 0.10900 0.76300 0.02913 O7 0.38500 0.17200 0.39300 0.01773 O8 0.44600 0.75300 0.05100 0.01267 O9 0.50000 0.01500 0.13600 0.02280 C 0.50000 0.84100 0.09700 0.01646 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 Pbl 0.01227 0.01707 0.01875 0.00000 0.00000 -0.00214 Pb2 0.01431 0.01449 0.01003 -0.00436 -0.00067 -0.00071 Pb3 0.01431 0.00802 0.01308 0.00145 -0.00067 -0.00047 Cu 0.01022 0.01009 0.01243 -0.00145 0.00134 0.00332