data_global _chemical_name_mineral 'Brontesite' loop_ _publ_author_name 'Demartin F' 'Gramaccioli C M' 'Campostrini I' _journal_name_full 'The Canadian Mineralogist' _journal_volume 47 _journal_year 2009 _journal_page_first 1237 _journal_page_last 1243 _publ_section_title ; Brontesite, (NH4)3PbCl5, a new product of fumarolic activity from La Fossa Crater, Vulcano, Aeolian Islands, Italy ; _database_code_amcsd 0006299 _chemical_compound_source 'La Fossa Crater, Vulcano, Aeolian Islands, Italy' _chemical_formula_sum 'Pb1.09 N2.9 Cl4.86 Br.24 H12' _cell_length_a 8.4351 _cell_length_b 15.7732 _cell_length_c 8.4446 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1123.542 _exptl_crystal_density_diffrn 2.779 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-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 Pb 0.08521 0.25000 0.84823 0.94000 0.02880 N 0.08521 0.25000 0.84823 0.08000 0.02880 N1 -0.57060 0.25000 0.15150 0.90000 0.03450 Pb1 -0.57060 0.25000 0.15150 0.11000 0.03450 N2 -0.23690 0.45190 0.03750 0.96000 0.04830 Pb2 -0.23690 0.45190 0.03750 0.02000 0.04830 Cl1 -0.05060 0.11727 0.67683 0.93000 0.04360 Br1 -0.05060 0.11727 0.67683 0.12000 0.04360 Cl2 0.11853 0.37741 0.12905 1.00000 0.03540 Cl3 -0.21660 0.25000 0.97949 1.00000 0.03240 H11 -0.50120 0.25000 0.24750 1.00000 0.14000 H12 -0.49510 0.25000 0.05670 1.00000 0.13000 H13 -0.61720 0.31120 0.13650 1.00000 0.13000 H21 -0.28010 0.45040 0.14880 1.00000 0.13000 H22 -0.13210 0.42470 0.03050 1.00000 0.15000 H23 -0.24430 0.50820 0.98840 1.00000 0.11000 H24 -0.31910 0.41290 0.97280 1.00000 0.23000 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 Pb 0.02789 0.02904 0.02946 0.00000 -0.00501 0.00000 N 0.02789 0.02904 0.02946 0.00000 -0.00501 0.00000 N1 0.03330 0.03540 0.03460 0.00000 -0.00500 0.00000 Pb1 0.03330 0.03540 0.03460 0.00000 -0.00500 0.00000 N2 0.05480 0.03480 0.05530 0.00370 0.01170 0.01020 Pb2 0.05480 0.03480 0.05530 0.00370 0.01170 0.01020 Cl1 0.04720 0.04480 0.03890 -0.01750 0.00440 -0.01240 Br1 0.04720 0.04480 0.03890 -0.01750 0.00440 -0.01240 Cl2 0.03850 0.03060 0.03710 -0.00360 -0.00120 0.00130 Cl3 0.02850 0.03170 0.03680 0.00000 0.00280 0.00000