data_global _chemical_name_mineral 'Rathite' loop_ _publ_author_name 'Engel P' 'Nowacki W' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 131 _journal_year 1970 _journal_page_first 356 _journal_page_last 375 _publ_section_title ; Die kristallstruktur von rathit-II [As25 S56|PbVII6.5 PBIX12] ; _database_code_amcsd 0010712 _chemical_compound_source 'Lengenbach, Binnatal, Switzerland' _chemical_formula_sum 'Pb18.5 As25.25 S56' _cell_length_a 8.371 _cell_length_b 70.49 _cell_length_c 7.914 _cell_angle_alpha 90 _cell_angle_beta 90.133 _cell_angle_gamma 90 _cell_volume 4669.815 _exptl_crystal_density_diffrn 5.349 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+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 0.13554 0.99870 0.21267 1.00000 ? Pb2 0.63182 0.99939 0.20697 1.00000 ? Pb3 0.11552 0.96622 0.71726 1.00000 ? Pb4 0.62092 0.96560 0.70593 1.00000 ? Pb5 0.14054 0.04605 0.86370 1.00000 ? Pb6 0.90667 0.06132 0.34847 0.75000 ? Pb7 0.39434 0.10004 0.00506 1.00000 ? Pb8 0.36401 0.14791 0.68004 1.00000 ? Pb9 0.87004 0.14731 0.65736 1.00000 ? Pb10 0.37090 0.18083 0.16632 1.00000 ? Pb11 0.86535 0.18065 0.16593 1.00000 ? Pb12 0.34883 0.22623 0.51024 1.00000 ? Pb13 0.10298 0.28494 0.35043 1.00000 ? Pb14 0.61251 0.28325 0.32799 1.00000 ? Pb15 0.11268 0.31385 0.83312 1.00000 ? Pb16 0.61231 0.31639 0.84751 1.00000 ? Pb17 0.14801 0.36505 0.50129 1.00000 ? Pb18 0.65297 0.40321 0.15803 0.75000 ? Pb19 0.89127 0.41937 0.63697 1.00000 ? As1 0.43689 0.01897 0.64064 1.00000 ? As2 0.88474 0.01523 0.62114 1.00000 ? As3 0.37518 0.05150 0.30960 1.00000 ? As4 0.94311 0.05391 0.30961 0.25000 0.03812 As5 0.67066 0.05002 0.93942 1.00000 ? As6a 0.89249 0.09168 0.97540 0.50000 0.04104 As6b 0.92119 0.09603 0.94204 0.50000 0.02951 As7 0.20349 0.09101 0.57092 1.00000 ? As8 0.61732 0.09647 0.57672 1.00000 ? As9 0.12863 0.13208 0.25499 1.00000 ? As10 0.68850 0.12836 0.22977 1.00000 ? Asl1 0.06493 0.19920 0.73235 1.00000 ? As12 0.61748 0.19563 0.74424 1.00000 ? As13 0.13223 0.23082 0.07062 1.00000 ? As14 0.56491 0.23550 0.08231 1.00000 ? As15 0.86587 0.23633 0.44308 1.00000 ? As16 0.36026 0.27047 0.77240 1.00000 ? As17 0.83431 0.26679 0.77879 1.00000 ? As18 0.43324 0.33839 0.27868 1.00000 ? As19 0.87208 0.33443 0.25038 1.00000 ? As20 0.36487 0.37000 0.92834 1.00000 ? As21 0.95422 0.37709 0.93289 1.00000 ? As22 0.66858 0.37151 0.55690 1.00000 ? As23a 0.43902 0.41456 0.56570 0.50000 0.02432 As23b 0.41118 0.41702 0.54034 0.50000 0.02723 As24 0.12134 0.41578 0.18893 1.00000 ? As25 0.18338 0.44799 0.86002 1.00000 ? As26 0.62938 0.45197 0.87804 1.00000 ? S1 0.07675 0.00648 0.79486 1.00000 0.02761 S2 0.66366 0.00838 0.78727 1.00000 0.02330 S3 0.16655 0.03701 0.43804 1.00000 0.02698 S4 0.58237 0.03707 0.45965 1.00000 0.02647 S5 0.39122 0.03239 0.08183 1.00000 0.03876 S6 0.86436 0.03455 0.10488 1.00000 0.03128 S7 0.36749 0.07327 0.72631 1.00000 0.02938 S8 0.87997 0.07019 0.75052 1.00000 0.04559 S9 0.10287 0.07825 0.11643 1.00000 0.03432 S10 0.66190 0.07539 0.12426 1.00000 0.03179 S11 0.40016 0.10843 0.43098 1.00000 0.02875 S12 0.82672 0.11041 0.41685 1.00000 0.01798 S13 0.13139 0.11324 0.76027 1.00000 0.03078 S14 0.62508 0.11741 0.78892 1.00000 0.02305 S15 0.32041 0.14006 0.07845 1.00000 0.02267 S16 0.90965 0.13927 0.07948 1.00000 0.02786 S17 0.12045 0.15812 0.41293 1.00000 0.02001 S18 0.63861 0.15406 0.38327 1.00000 0.02584 S19 0.10954 0.17309 0.88858 1.00000 0.01798 S20 0.62308 0.17009 0.91248 1.00000 0.02419 S21 0.42571 0.18604 0.57218 1.00000 0.01887 S22 0.84028 0.18853 0.58021 1.00000 0.01773 S23 0.12859 0.20913 0.28572 1.00000 0.02406 S24 0.60966 0.21121 0.26146 1.00000 0.02343 S25 0.33726 0.21825 0.91846 1.00000 0.02850 S26 0.91923 0.21653 0.91651 1.00000 0.02229 S27 0.07042 0.25133 0.57638 1.00000 0.02647 S28 0.66856 0.25038 0.60062 1.00000 0.02216 S29 0.39767 0.25289 0.24217 1.00000 0.01938 S30 0.84502 0.25515 0.21437 1.00000 0.02761 S31 0.16492 0.27840 0.94410 1.00000 0.02571 S32 0.58727 0.27827 0.92995 1.00000 0.01811 S33 0.36172 0.29613 0.60116 1.00000 0.02546 S34 0.86025 0.29366 0.62600 1.00000 0.02166 S35 0.38344 0.31245 0.11850 1.00000 0.02090 S36 0.86429 0.30715 0.09782 1.00000 0.02204 S37 0.06603 0.32658 0.42640 1.00000 0.02698 S38 0.65401 0.32814 0.42704 1.00000 0.02558 S39 0.37236 0.34896 0.71998 1.00000 0.02533 S40 0.87032 0.35463 0.74185 1.00000 0.03103 S41 0.14312 0.35889 0.07451 1.00000 0.02596 S42 0.56943 0.35619 0.08966 1.00000 0.02178 S43 0.11924 0.39411 0.77238 1.00000 0.02748 S44 0.62712 0.39677 0.75208 1.00000 0.03724 S45 0.39813 0.39161 0.37347 1.00000 0.02736 S46 0.85862 0.38853 0.38691 1.00000 0.03154 S47 0.14203 0.43533 0.42148 1.00000 0.03749 S48 0.61096 0.43272 0.39589 1.00000 0.02406 S49 0.32912 0.42974 0.04343 1.00000 0.02064 S50 0.90992 0.42952 0.06502 1.00000 0.02292 S51 0.40320 0.45901 0.71096 1.00000 0.02153 S52 0.81918 0.46103 0.70431 1.00000 0.02698 S53 0.13864 0.47362 0.01178 1.00000 0.02470 S54 0.61963 0.47769 0.04419 1.00000 0.02634 S55 0.60541 0.49310 0.51452 1.00000 0.02406 S56 0.12065 0.48965 0.54350 1.00000 0.02533 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 0.03543 0.05286 0.05616 0.01405 0.01926 0.01413 Pb2 0.02418 0.04028 0.03646 0.00000 -0.00336 -0.00057 Pb3 0.03529 0.05790 0.05492 0.01495 -0.01665 -0.01752 Pb4 0.02574 0.04279 0.03427 0.00239 0.00420 0.00198 Pb5 0.03230 0.04028 0.05089 -0.00299 -0.00218 0.00367 Pb6 0.02535 0.04028 0.03106 -0.00269 0.00097 -0.00424 Pb7 0.02290 0.02517 0.03163 -0.00209 0.00621 -0.00311 Pb8 0.03266 0.03776 0.04772 -0.00867 -0.01477 0.01046 Pb9 0.02240 0.03272 0.02887 -0.00209 0.00188 0.00000 Pb10 0.02581 0.04028 0.05134 -0.00419 0.01299 -0.01243 Pb11 0.02208 0.03272 0.03201 -0.00299 -0.00336 -0.00085 Pb12 0.02336 0.02517 0.02396 -0.00389 -0.00242 0.00057 Pb13 0.02982 0.04531 0.04572 0.00927 -0.01014 -0.00763 Pb14 0.02222 0.03524 0.04693 -0.00598 0.00638 -0.00141 Pb15 0.02602 0.02769 0.04134 0.00448 0.01040 0.00650 Pb16 0.02084 0.03524 0.02954 -0.00090 -0.00084 0.00339 Pb17 0.02059 0.02769 0.02811 0.00299 -0.00329 -0.00085 Pb18 0.01942 0.02517 0.02253 0.00419 0.00121 0.00198 Pb19 0.03128 0.03524 0.04239 0.00389 0.00238 0.00141 As1 0.02197 0.04028 0.02116 -0.00179 0.00302 -0.00650 As2 0.01534 0.03272 0.03281 0.00060 0.00081 -0.00028 As3 0.03000 0.02517 0.04065 0.00717 0.00779 0.01017 As5 0.04711 0.03021 0.06495 0.02840 0.01598 0.00820 As7 0.01761 0.05286 0.01783 -0.00598 -0.00275 -0.00480 As8 0.01239 0.03021 0.02691 -0.00060 -0.00013 0.00254 As9 0.01537 0.02266 0.02294 0.00120 -0.00087 0.00141 As10 0.01551 0.02769 0.02326 -0.00239 0.00007 -0.00198 Asl1 0.02023 0.02014 0.02373 0.00090 0.00117 0.00226 As12 0.01473 0.01762 0.02944 -0.00179 0.00111 0.00057 As13 0.01857 0.01510 0.02212 -0.00179 0.00235 -0.00170 As14 0.04416 0.03021 0.03474 0.01495 0.01450 0.01215 As15 0.01793 0.02266 0.02799 0.00508 0.00057 0.00424 As16 0.01676 0.01259 0.03357 0.00000 0.00074 -0.00707 As17 0.05357 0.02266 0.02113 0.01614 0.01564 0.00480 As18 0.01228 0.03021 0.02116 0.00269 0.00527 -0.00452 As19 0.01580 0.02266 0.02570 -0.00149 0.00054 0.00226 As20 0.01768 0.02266 0.02484 -0.00030 0.00128 0.00141 As21 0.02158 0.04531 0.02262 0.00658 0.00171 -0.00509 As22 0.03238 0.04279 0.03157 0.02272 0.02027 0.01470 As24 0.01889 0.02769 0.03293 -0.00090 -0.00426 0.00480 As25 0.01942 0.03021 0.01939 0.00000 -0.00376 -0.00424 As26 0.01725 0.02769 0.02938 -0.00209 -0.00010 0.00311