data_global _chemical_name_mineral 'Parapierrotite' loop_ _publ_author_name 'Engel P' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 151 _journal_year 1980 _journal_page_first 203 _journal_page_last 216 _publ_section_title ; Die kristallstruktur von synthetischem parapierrotit, TlSb5S8 ; _database_code_amcsd 0010823 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Tl Sb5 S8' _cell_length_a 8.098 _cell_length_b 19.415 _cell_length_c 9.059 _cell_angle_alpha 90 _cell_angle_beta 91.96 _cell_angle_gamma 90 _cell_volume 1423.447 _exptl_crystal_density_diffrn 4.991 _symmetry_space_group_name_H-M 'P 1 n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Tl1 0.00000 0.44263 0.00000 0.03280 Tl2 -0.19450 0.05391 0.73560 0.02875 Sb1 0.08870 0.22720 0.29040 0.01672 Sb2 0.42810 0.35140 0.26160 0.01431 Sb3 0.02320 0.45410 0.44770 0.02242 Sb4 -0.25790 0.28760 0.54290 0.01279 Sb5 0.13060 0.21390 0.73280 0.01634 Sb6 -0.19600 0.26210 0.98460 0.01545 Sb7 -0.58300 0.37210 0.78660 0.01431 Sb8 0.49390 0.12710 0.46590 0.01431 Sb9 0.79500 0.04450 0.19860 0.01596 Sb10 0.43000 0.14930 0.02840 0.01836 S1 0.29210 0.27780 0.46340 0.01127 S2 0.24470 0.29170 0.08040 0.01229 S3 0.27390 0.10970 0.27320 0.00646 S4 -0.04120 0.16570 0.53340 0.01077 S5 -0.10730 0.34190 0.32910 0.01064 S6 0.26400 0.46070 0.28310 0.01393 S7 -0.04270 0.32250 0.73100 0.01165 S8 -0.39600 0.40130 0.58660 0.00950 S9 -0.00940 0.16030 0.94600 0.01165 S10 -0.40620 0.22510 0.80810 0.01558 S11 -0.35450 0.19720 0.19420 0.01305 S12 -0.40240 0.40260 0.99420 0.01874 S13 -0.69130 0.49420 0.78300 0.01393 S14 0.62990 0.01560 0.41380 0.01418 S15 0.35330 0.08170 0.68720 0.01368 S16 0.57440 0.03510 0.01050 0.01292 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 Tl1 0.03517 0.02864 0.03447 -0.00080 0.00316 -0.00668 Tl2 0.03816 0.02330 0.02450 -0.00637 -0.00594 -0.00445 Sb1 0.01161 0.02807 0.01204 -0.00438 -0.00186 0.00045 Sb2 0.01460 0.01222 0.01578 -0.00040 -0.00037 0.00045 Sb3 0.02555 0.02292 0.01827 0.00199 -0.00223 0.00579 Sb4 0.01294 0.01318 0.01204 -0.00080 -0.00223 -0.00089 Sb5 0.01128 0.01910 0.01869 0.00159 0.00111 0.00134 Sb6 0.01659 0.01623 0.01370 -0.00159 -0.00037 -0.00223 Sb7 0.01261 0.01451 0.01536 0.00000 0.00019 -0.00223 Sb8 0.01593 0.01222 0.01495 -0.00119 0.00148 -0.00267 Sb9 0.01361 0.01623 0.01786 -0.00040 0.00019 0.00089 Sb10 0.01294 0.02024 0.02159 0.00080 -0.00557 0.00045 S1 0.00796 0.01528 0.01080 -0.00239 0.00557 -0.00089 S2 0.00962 0.02292 0.00415 -0.00159 -0.00371 -0.00757 S3 0.00995 0.00382 0.00457 0.00000 -0.00186 0.00134 S4 0.01659 0.00955 0.00706 -0.00557 0.00000 0.00000 S5 0.00697 0.00955 0.01453 -0.00279 0.00000 0.00534 S6 0.01261 0.01146 0.01703 0.00478 -0.00371 -0.00223 S7 0.01891 0.00764 0.00914 -0.00040 -0.00371 -0.00223 S8 0.00697 0.00955 0.01329 0.00358 0.00928 0.00089 S9 0.02057 0.00764 0.00581 -0.00358 0.00186 0.00000 S10 0.02389 0.01528 0.00623 -0.01114 -0.00186 -0.00579 S11 0.01593 0.01146 0.01163 -0.00756 0.00371 -0.00134 S12 0.02323 0.01337 0.01952 0.00000 -0.00186 0.00356 S13 0.01261 0.01146 0.01827 -0.00318 -0.00371 -0.00490 S14 0.02190 0.00573 0.01329 0.00398 -0.00928 -0.00668 S15 0.02920 0.00764 0.00374 -0.00637 0.00000 -0.00267 S16 0.00630 0.01528 0.01786 -0.00318 0.00000 -0.00356