data_global _chemical_name_mineral 'Hephaistosite' loop_ _publ_author_name 'Mitolo D' 'Pinto D' 'Garavelli A' 'Bindi L' 'Vurro F' _journal_name_full 'Mineralogy and Petrology' _journal_volume 96 _journal_year 2009 _journal_page_first 121 _journal_page_last 128 _publ_section_title ; The role of the minor substitutions in the crystal structure of natural challacolloite, KPb2Cl5, and hephaistosite, TiPb2Cl5, from Vulcano (Aeolian Archipelago, Italy) ; _database_code_amcsd 0019023 _chemical_compound_source 'rim of La Fossa Crater, Vulcano, Aeolian Archipelago, Italy' _chemical_formula_sum '(Tl.96 K.04) Pb2 Cl4.82 Br.18' _cell_length_a 9.0026 _cell_length_b 7.9723 _cell_length_c 12.5693 _cell_angle_alpha 90 _cell_angle_beta 90.046 _cell_angle_gamma 90 _cell_volume 902.116 _exptl_crystal_density_diffrn 5.871 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+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 Tl 0.51061 0.05130 0.16613 0.96000 0.03742 K 0.51061 0.05130 0.16613 0.04000 0.03742 Pb1 0.00494 0.01016 0.17445 1.00000 0.02627 Pb2 0.25319 0.43580 0.99381 1.00000 0.02340 Cl1 0.95742 0.16571 0.40370 1.00000 0.02330 Cl2 0.21853 0.04106 0.99871 1.00000 0.02268 Cl3 0.54089 0.17836 0.42000 0.95000 0.03292 Br3 0.54089 0.17836 0.42000 0.05000 0.03292 Cl4 0.23033 0.31284 0.22191 0.98000 0.02560 Br4 0.23033 0.31284 0.22191 0.02000 0.02560 Cl5 0.77524 0.34302 0.18835 0.89000 0.03040 Br5 0.77524 0.34302 0.18835 0.11000 0.03040 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 Tl 0.03398 0.03732 0.04096 0.00587 -0.00193 -0.00614 K 0.03398 0.03732 0.04096 0.00587 -0.00193 -0.00614 Pb1 0.02654 0.02688 0.02540 -0.00280 0.00120 0.00190 Pb2 0.01982 0.02576 0.02461 0.00065 0.00044 0.00152 Cl1 0.02016 0.02126 0.02845 -0.00042 0.00058 0.00482 Cl2 0.02305 0.02462 0.02038 -0.00030 0.00026 0.00069 Cl3 0.02124 0.03215 0.04540 0.00124 0.00150 0.01348 Br3 0.02124 0.03215 0.04540 0.00124 0.00150 0.01348 Cl4 0.02646 0.02501 0.02533 0.00262 0.00210 -0.00312 Br4 0.02646 0.02501 0.02533 0.00262 0.00210 -0.00312 Cl5 0.03638 0.02868 0.02613 -0.00712 -0.00700 0.00560 Br5 0.03638 0.02868 0.02613 -0.00712 -0.00700 0.00560