data_global _chemical_name_mineral 'Baumhauerite' loop_ _publ_author_name 'Engel P' 'Nowacki W' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 129 _journal_year 1969 _journal_page_first 178 _journal_page_last 202 _publ_section_title ; Die kristallstruktur von baumhauerit Locality: Lengenbach quarry, Binnatal, Canton Wallis, Switzerland ; _chemical_formula_sum 'Pb11.62 As16.6 S36' _cell_length_a 22.800 _cell_length_b 8.357 _cell_length_c 7.894 _cell_angle_alpha 90.05 _cell_angle_beta 97.27 _cell_angle_gamma 89.92 _cell_volume 1492.026 _exptl_crystal_density_diffrn 5.349 _symmetry_space_group_name_H-M 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb1 0.99722 0.01234 0.00207 1.00000 Pb2 0.98837 0.51371 0.99218 1.00000 Pb3 0.14993 0.49630 0.70959 1.00000 Pb4 0.19567 0.72499 0.21280 0.62000 Pb5 0.31987 0.24012 0.91001 1.00000 Pb6 0.46758 0.26389 0.63551 1.00000 Pb7 0.46689 0.75931 0.61771 1.00000 Pb8 0.57264 0.25874 0.16392 1.00000 Pb9 0.57147 0.76397 0.16169 1.00000 Pb10 0.71343 0.28134 0.55976 1.00000 Pb11 0.89142 0.01788 0.44725 1.00000 Pb12 0.89673 0.52598 0.47379 1.00000 As1 0.06130 0.20034 0.45754 1.00000 As2 0.04867 0.75394 0.42989 1.00000 As3 0.16496 0.25819 0.16911 1.00000 As3* 0.17436 0.69306 0.16244 0.40000 As4a 0.15871 0.96457 0.82314 0.40000 As4b 0.15613 0.98658 0.76606 0.90000 As5a 0.28989 0.75031 0.88082 0.50000 As5b 0.29995 0.71492 0.84185 0.40000 As6 0.30542 0.01312 0.47445 1.00000 As7 0.29058 0.43084 0.46697 1.00000 As8 0.40611 0.94175 0.16754 1.00000 As9 0.41722 0.50234 0.19231 1.00000 As10 0.61603 0.01319 0.75859 1.00000 As11 0.62678 0.56462 0.75108 1.00000 As12 0.74321 0.76258 0.50637 1.00000 As13 0.74033 0.06375 0.14174 1.00000 As14 0.72534 0.49807 0.12387 1.00000 As15 0.84991 0.27018 0.87513 1.00000 As16 0.83885 0.79852 0.87979 1.00000 S1 0.02865 0.97509 0.59175 1.00000 S2 0.02245 0.56137 0.59133 1.00000 S3 0.11987 0.05341 0.30102 1.00000 S4 0.12148 0.47452 0.27470 1.00000 S5 0.10880 0.23524 0.91820 1.00000 S6 0.10840 0.76606 0.94260 1.00000 S7 0.23442 0.26714 0.60294 1.00000 S8 0.22878 0.75214 0.62364 1.00000 S9 0.24210 0.97248 0.00874 1.00000 S10 0.24525 0.53125 0.00604 1.00000 S11 0.34561 0.23122 0.34599 1.00000 S12 0.35025 0.80361 0.33524 1.00000 S13 0.37067 0.00586 0.71405 1.00000 S14 0.36052 0.49747 0.68640 1.00000 S15 0.44361 0.30565 0.02747 1.00000 S16 0.43934 0.72109 0.02981 1.00000 S17 0.48623 0.99017 0.35120 1.00000 S18 0.49779 0.50618 0.38695 1.00000 S19 0.53521 0.00532 0.89730 1.00000 S20 0.54584 0.52126 0.87405 1.00000 S21 0.58648 0.20691 0.57477 1.00000 S22 0.59387 0.78990 0.58332 1.00000 S23 0.66578 0.02063 0.29441 1.00000 S24 0.65989 0.50208 0.31701 1.00000 S25 0.68549 0.28847 0.96032 1.00000 S26 0.68119 0.71020 0.95805 1.00000 S27 0.78756 0.96410 0.68141 1.00000 S28 0.79002 0.55828 0.65943 1.00000 S29 0.79464 0.23463 0.32297 1.00000 S30 0.80247 0.78171 0.29720 1.00000 S31 0.87489 0.04028 0.03876 1.00000 S32 0.87454 0.46814 0.05413 1.00000 S33 0.92923 0.26595 0.72923 1.00000 S34 0.92304 0.76875 0.75643 1.00000 S35 0.98090 0.24390 0.27336 1.00000 S36 0.96679 0.76363 0.23661 1.00000 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 0.02928 0.02692 0.02777 0.00019 0.00565 0.00371 Pb2 0.02954 0.03269 0.04473 -0.00795 0.01436 -0.01359 Pb3 0.02332 0.02894 0.03380 0.00067 0.00179 0.00537 Pb4 0.03369 0.03039 0.02479 0.00124 0.00054 -0.00109 Pb5 0.02306 0.02806 0.02358 0.00077 0.00206 -0.00365 Pb6 0.03447 0.03425 0.04374 0.00584 0.01095 0.01449 Pb7 0.02799 0.02742 0.02420 0.00182 0.00377 -0.00162 Pb8 0.03395 0.02937 0.04209 0.00460 -0.00592 -0.01087 Pb9 0.03084 0.02636 0.02699 0.00268 0.00350 0.00428 Pb10 0.02125 0.02820 0.02501 0.00249 0.00260 0.00272 Pb11 0.03213 0.02735 0.04141 0.00460 0.00422 -0.00385 Pb12 0.03965 0.03315 0.03790 -0.00747 -0.00009 0.00723 As1 0.01503 0.02073 0.01336 -0.00096 0.00090 -0.00136 As2 0.01477 0.01599 0.02125 0.00019 0.00484 0.00133 As3 0.02021 0.02314 0.02995 -0.00268 0.00933 -0.00398 As3' 0.02488 0.02852 0.02162 -0.00498 0.00027 0.00119 As4a 0.03265 0.03404 0.00556 -0.01312 -0.00601 0.00872 As4b 0.02565 0.03170 0.03445 -0.00642 0.00296 -0.00570 As5a 0.03058 0.01217 0.01578 -0.00124 0.00709 0.00511 As5b 0.02850 0.02296 0.02125 0.00393 0.01148 0.00806 As6 0.01373 0.01804 0.01594 0.00057 0.00386 0.00156 As7 0.02669 0.02109 0.01622 0.00326 0.00027 0.00305 As8 0.01503 0.01734 0.01441 0.00144 0.00054 0.00189 As9 0.01166 0.01663 0.01681 -0.00153 0.00090 -0.00222 As10 0.01270 0.01804 0.01736 -0.00134 -0.00045 -0.00053 As11 0.01218 0.02250 0.01572 -0.00335 0.00305 -0.00431 As12 0.01581 0.02013 0.01643 -0.00450 -0.00126 -0.00133 As13 0.02280 0.03867 0.02398 -0.01388 0.00888 -0.01482 As14 0.01373 0.01995 0.01833 0.00010 -0.00018 0.00192 As15 0.01399 0.01691 0.02016 -0.00211 -0.00161 0.00030 As16 0.01918 0.03786 0.01572 0.00785 0.00377 0.00762 S1 0.01529 0.02162 0.01929 -0.00067 -0.00072 0.00073 S2 0.01581 0.02487 0.01830 0.00086 -0.00153 0.00252 S3 0.02384 0.02480 0.02479 0.00077 0.00807 -0.00133 S4 0.01892 0.02608 0.02727 0.00440 0.00413 0.00249 S5 0.04068 0.04522 0.02327 -0.01963 0.00179 0.00083 S6 0.02358 0.03736 0.02007 0.00364 -0.00179 0.00408 S7 0.01503 0.02555 0.02379 0.00172 0.00054 -0.00162 S8 0.03343 0.03213 0.02513 -0.00833 0.00314 0.00932 S9 0.02332 0.02767 0.02796 -0.00230 -0.00009 -0.00199 S10 0.03861 0.02880 0.02821 -0.00622 -0.00861 0.00487 S11 0.02540 0.02491 0.02028 0.00316 0.00664 0.00156 S12 0.02384 0.02102 0.02336 -0.00345 0.00610 -0.00491 S13 0.02021 0.01971 0.01488 0.00795 -0.00377 -0.00288 S14 0.02825 0.02172 0.02078 -0.00498 -0.00036 -0.00123 S15 0.01607 0.02586 0.01420 -0.00364 0.00323 0.00073 S16 0.02047 0.02151 0.01802 0.00019 0.00233 -0.00169 S17 0.01814 0.02006 0.01376 -0.00153 -0.00188 0.00139 S18 0.02436 0.01620 0.01215 0.00460 -0.00179 -0.00113 S19 0.02177 0.02137 0.02678 0.00239 0.00754 -0.00017 S20 0.01607 0.02190 0.02283 -0.00220 0.00547 -0.00275 S21 0.01192 0.02448 0.01516 -0.00029 0.00018 0.00003 S22 0.01918 0.02282 0.01674 0.00249 0.00476 0.00070 S23 0.01918 0.02211 0.01820 0.00086 0.00233 0.00169 S24 0.01892 0.02512 0.01264 0.00010 0.00045 0.00090 S25 0.03187 0.01751 0.02134 -0.00718 0.00745 -0.00318 S26 0.01633 0.01949 0.02134 0.00038 -0.00108 0.00116 S27 0.02669 0.01507 0.02178 0.00460 0.00090 0.00020 S28 0.01762 0.01914 0.02553 0.00000 -0.00260 -0.00139 S29 0.01425 0.02392 0.01612 -0.00010 0.00404 -0.00172 S30 0.03265 0.03602 0.01615 -0.01216 0.00404 -0.00845 S31 0.01684 0.01932 0.01441 -0.00469 -0.00027 -0.00159 S32 0.02332 0.02339 0.01910 0.00373 0.00144 0.00265 S33 0.02203 0.02034 0.02022 -0.00048 0.00099 0.00355 S34 0.01840 0.02332 0.01187 -0.00230 0.00144 -0.00272 S35 0.01788 0.02038 0.01674 0.00527 0.00045 -0.00099 S36 0.02669 0.02601 0.01497 -0.00010 -0.00314 -0.00083