data_global _chemical_name_mineral 'Pierrotite' loop_ _publ_author_name 'Engel P' 'Gostojic M' 'Nowacki W' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 165 _journal_year 1983 _journal_page_first 209 _journal_page_last 215 _publ_section_title ; The crystal structure of pierrotite, Tl2(Sb,As)10S16 ; _database_code_amcsd 0010859 _chemical_compound_source 'Jas-Roux, Hutes-Alps, France' _chemical_formula_sum 'Tl Sb3 As2 S8' _cell_length_a 38.7460 _cell_length_b 8.816 _cell_length_c 7.989 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2728.920 _exptl_crystal_density_diffrn 4.751 _symmetry_space_group_name_H-M 'P n a 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,1/2+z' '-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Tl1 0.03205 0.49650 0.05440 Tl2 0.21783 0.24420 0.13510 Sb1 0.43813 0.26420 0.12990 Sb2 0.48782 0.44700 0.53630 Sb3 0.17719 0.51530 0.56640 Sb4 0.27190 0.19720 0.66360 Sb5 0.35962 0.30000 0.36050 Sb6 0.06980 0.29560 0.55300 As1 0.19030 0.02800 0.54420 As2 0.12800 0.23600 0.90020 As3 0.11010 0.98660 0.22480 As4 0.12320 0.53600 0.22630 S1 0.35730 0.21180 0.91450 S2 0.14840 0.33500 0.37710 S3 0.33220 0.06380 0.53000 S4 0.41550 0.30100 0.57870 S5 0.01850 0.23620 0.72570 S6 0.24930 0.02580 0.44400 S7 0.49350 0.27170 0.28500 S8 0.23120 0.52660 0.40570 S9 0.33910 0.47490 0.57640 S10 0.45370 0.05390 0.95080 S11 0.08490 0.19390 0.09490 S12 0.09820 0.43740 0.77670 S13 0.29850 0.32610 0.22930 S14 0.45530 0.45380 0.92670 S15 0.11540 0.06560 0.70350 S16 0.20400 0.23320 0.71910 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 0.03575 0.03150 0.05529 0.00346 0.01255 0.01427 Tl2 0.03118 0.02835 0.05076 -0.00865 0.00784 0.00178 Sb1 0.02282 0.01811 0.03783 0.00000 0.00314 0.00392 Sb2 0.01521 0.01575 0.03039 0.00173 0.00000 -0.00143 Sb3 0.02053 0.02481 0.04009 0.00173 0.00470 -0.00214 Sb4 0.03194 0.01890 0.04333 -0.01384 0.00000 0.00000 Sb5 0.02510 0.02992 0.03783 0.01038 -0.01098 -0.02177 Sb6 0.02206 0.02796 0.03169 -0.01038 0.00000 -0.00428 As1 0.02053 0.00512 0.02134 0.00173 0.00784 0.00856 As2 0.01141 0.01063 0.02490 -0.00346 -0.00784 0.00250 As3 0.00989 0.01024 0.02296 0.00692 0.00157 0.00607 As4 0.02434 0.00906 0.02360 -0.01211 0.00941 -0.00107 S1 0.02586 0.00669 0.03945 -0.00346 0.00470 -0.00642 S2 0.01901 0.00827 0.02684 -0.00173 -0.00627 0.00464 S3 0.01065 0.02047 0.02328 0.01211 0.00470 0.00392 S4 0.01065 0.01181 0.02360 0.00865 -0.00627 -0.01463 S5 0.01369 0.01772 0.02975 0.00173 0.01255 -0.00535 S6 0.01293 0.02166 0.02069 -0.00346 0.00000 0.00000 S7 0.00837 0.01890 0.01843 0.00000 0.00157 -0.00036 S8 0.01521 0.02205 0.02490 0.00000 0.01411 0.00607 S9 0.01065 0.01496 0.02878 -0.00519 0.01411 -0.01427 S10 0.01901 0.00866 0.02328 -0.00346 0.00627 0.00107 S11 0.01597 0.01063 0.04106 0.00346 0.00941 -0.00285 S12 0.01369 0.00984 0.02910 -0.01038 -0.00784 0.00000 S13 0.01065 0.01299 0.03395 -0.01211 -0.00784 0.00214 S14 0.01293 0.01024 0.02845 -0.00346 -0.00470 0.00071 S15 0.02662 0.00512 0.02328 0.01038 -0.01882 0.00321 S16 0.01217 0.01496 0.02910 -0.00692 -0.00941 0.00392