data_global _chemical_name_mineral 'Nealite' loop_ _publ_author_name 'Pertlik F' 'Schnorrer G' _journal_name_full 'Mineralogy and Petrology' _journal_volume 48 _journal_year 1993 _journal_page_first 193 _journal_page_last 200 _publ_section_title ; A re-appraisal of the chemical formula of nealite, Pb4Fe(AsO3)2Cl4*2H2O, on the basis of a crystal structure determination ; _database_code_amcsd 0014634 _chemical_compound_source 'Laurion, Greece' _chemical_formula_sum 'Pb4 Fe As2 O8 Cl4 H4' _cell_length_a 6.548 _cell_length_b 10.243 _cell_length_c 5.587 _cell_angle_alpha 96.2 _cell_angle_beta 89.6 _cell_angle_gamma 97.7 _cell_volume 369.165 _exptl_crystal_density_diffrn 5.885 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-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 0.20140 0.45190 0.24500 ? Pb2 0.06890 0.82040 0.28420 ? Fe 0.50000 0.00000 0.00000 ? As 0.30590 0.68490 0.78920 ? O1 0.13100 0.63400 0.53300 0.02700 O2 0.12200 0.64300 0.03900 0.03100 O3 0.27600 0.85600 0.83600 0.04800 Cl1 0.35200 0.36800 0.72300 0.03000 Cl2 0.20300 0.12800 0.17100 0.03400 Wat4 0.46000 0.90200 0.31400 0.04300 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 Pb1 0.01850 0.03430 0.01740 0.00140 -0.00460 0.00190 Pb2 0.01800 0.03430 0.15270 -0.00060 0.02310 -0.00130 Fe 0.01330 0.02230 0.03470 -0.00340 -0.00100 0.00350 As 0.01780 0.03100 0.02320 -0.00080 -0.00130 0.00050