data_global _chemical_name_mineral 'Boulangerite' loop_ _publ_author_name 'Bente K' 'Meier-Salimi M' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Abhandlungen' _journal_volume 163 _journal_year 1991 _journal_page_first 212 _journal_page_last 216 _publ_section_title ; Substitution experiments and structure investigations on Ag-Tl-bearing boulangerites - a contribution to the rayite problem ; _database_code_amcsd 0018398 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Pb4.819 Sb4.161 S11' _cell_length_a 21.285 _cell_length_b 23.525 _cell_length_c 4.019 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2012.432 _exptl_crystal_density_diffrn 6.132 _symmetry_space_group_name_H-M 'P b n m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-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 Pb1 0.38190 -0.00210 0.25000 1.00000 0.04737 Pb2 0.30620 0.16010 0.25000 1.00000 0.03622 Pb3 0.20790 0.32300 0.25000 1.00000 0.03800 Sb4 0.45810 0.43220 0.75000 0.51200 0.04775 Pb4 0.45810 0.43220 0.75000 0.46800 0.04775 Pb5 0.13140 0.09770 0.75000 0.59200 0.04648 Sb5 0.13140 0.09770 0.75000 0.40100 0.04648 Sb6 0.05000 0.23260 0.25000 0.55700 0.04445 Pb6 0.05000 0.23260 0.25000 0.42800 0.04445 Sb7 0.48510 0.12870 0.75000 0.64900 0.04281 Pb7 0.48510 0.12870 0.75000 0.33100 0.04281 Sb8 0.38920 0.28860 0.75000 0.52600 0.04813 Sb81 0.37440 0.30240 0.75000 0.51600 0.04407 Sb9 0.28890 0.46250 0.75000 1.00000 0.04914 S1 0.07000 0.01700 0.25000 1.00000 0.03698 S2 0.18700 0.41400 0.75000 1.00000 0.03584 S3 0.24700 0.02900 0.25000 1.00000 0.05256 S4 0.09600 0.29500 0.75000 1.00000 0.08790 S5 0.15600 0.17400 0.25000 1.00000 0.06193 S6 0.33300 0.37300 0.25000 1.00000 0.05547 S7 0.41900 0.21800 0.25000 1.00000 0.04547 S8 0.01300 0.44100 0.75000 1.00000 0.07270 S9 0.37200 0.08800 0.75000 1.00000 0.03724 S10 0.27900 0.25000 0.75000 1.00000 0.04192 S11 0.01400 0.13600 0.75000 1.00000 0.03736 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 0.06346 0.03507 0.04342 0.00452 0.00000 0.00000 Pb2 0.03539 0.03572 0.04056 -0.00297 0.00000 0.00000 Pb3 0.03379 0.03976 0.04060 0.00198 0.00000 0.00000 Sb4 0.04939 0.04163 0.05222 0.00386 0.00000 0.00000 Pb4 0.04939 0.04163 0.05222 0.00386 0.00000 0.00000 Pb5 0.04010 0.04904 0.05043 -0.00452 0.00000 0.00000 Sb5 0.04010 0.04904 0.05043 -0.00452 0.00000 0.00000 Sb6 0.06206 0.04214 0.06733 -0.00375 0.00000 0.00000 Pb6 0.06206 0.04214 0.06733 -0.00375 0.00000 0.00000 Sb7 0.03239 0.04643 0.04957 0.00340 0.00000 0.00000 Pb7 0.03239 0.04643 0.04957 0.00340 0.00000 0.00000 Sb8 0.00746 0.06479 0.07233 0.01157 0.00000 0.00000 Sb81 0.12922 0.05551 0.06368 -0.00348 0.00000 0.00000 Sb9 0.03296 0.05164 0.06287 -0.01022 0.00000 0.00000 S1 0.02793 0.03353 0.49430 0.00634 0.00000 0.00000 S2 0.02148 0.02481 0.06141 0.00731 0.00000 0.00000 S3 0.02392 0.03118 0.10266 -0.00274 0.00000 0.00000 S4 0.02364 0.02955 0.21059 0.00208 0.00000 0.00000 S5 0.01421 0.03737 0.13405 -0.00205 0.00000 0.00000 S6 0.02405 0.04248 0.09986 0.00119 0.00000 0.00000 S7 0.02100 0.03673 0.07878 -0.00342 0.00000 0.00000 S8 0.02123 0.03648 0.16048 -0.00467 0.00000 0.00000 S9 0.03190 0.03471 0.04514 0.00490 0.00000 0.00000 S10 0.02366 0.03561 0.06644 0.00309 0.00000 0.00000 S11 0.02876 0.04231 0.04117 -0.00046 0.00000 0.00000