data_global _chemical_name_mineral 'Rebulite' loop_ _publ_author_name 'Balic-Zunic T' 'Scavnicar S' 'Engel P' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 160 _journal_year 1982 _journal_page_first 109 _journal_page_last 125 _publ_section_title ; The crystal structure of rebulite, Tl5Sb5As8S22 ; _database_code_amcsd 0010849 _chemical_compound_source 'Allchar, Macedonia, Yugoslavia' _chemical_formula_sum 'Tl5 Sb4.45 As8.55 S22' _cell_length_a 17.441 _cell_length_b 7.363 _cell_length_c 32.052 _cell_angle_alpha 90 _cell_angle_beta 105.03 _cell_angle_gamma 90 _cell_volume 3975.247 _exptl_crystal_density_diffrn 4.862 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl1 0.30905 0.29870 0.45738 1.00000 Tl2 0.69251 0.14700 0.28730 1.00000 Tl3 0.12171 0.40110 0.06272 1.00000 Tl4 0.89889 0.32590 0.18642 1.00000 Tl5 0.47617 0.36550 0.11055 1.00000 Sb1 0.68960 0.32570 0.43188 1.00000 Sb2 0.30680 0.09790 0.31611 1.00000 Sb3 0.08520 0.18930 0.42811 1.00000 Sb4 0.92060 0.18840 0.32652 1.00000 Sb5 0.89930 0.45290 0.42510 0.45000 As5* 0.91380 0.44670 0.42120 0.55000 As1 0.29600 0.06910 0.16790 1.00000 As2 0.70200 0.34250 0.08600 1.00000 As3 0.87990 0.19500 0.04690 1.00000 As4 0.12340 0.19760 0.21180 1.00000 As5 0.53620 0.25250 0.48930 1.00000 As6 0.47270 0.17670 0.26090 1.00000 As7 0.48260 0.41590 0.36140 1.00000 As8 0.11620 0.36880 0.31610 1.00000 S1 -0.00650 0.46980 0.11700 1.00000 S2 0.18240 -0.01820 0.00790 1.00000 S3 0.81650 0.24000 0.38420 1.00000 S4 0.83140 0.47300 0.02340 1.00000 S5 0.19490 0.28500 0.16470 1.00000 S6 0.81660 0.44300 0.26110 1.00000 S7 0.80470 0.13400 0.09420 1.00000 S8 0.18290 0.41010 0.26340 1.00000 S9 0.19350 0.16410 0.35960 1.00000 S10 0.99370 0.24800 0.47150 1.00000 S11 0.98320 0.45220 0.36660 1.00000 S12 0.41310 -0.00900 0.04240 1.00000 S13 0.58840 0.24430 0.35590 1.00000 S14 0.38630 0.53500 0.02130 1.00000 S15 0.40560 0.25700 0.19220 1.00000 S16 0.59100 0.43790 0.22190 1.00000 S17 0.59320 0.16170 0.06080 1.00000 S18 0.41340 0.40840 0.28910 1.00000 S19 0.40830 0.19900 0.38540 1.00000 S20 0.01540 0.19310 0.27840 1.00000 S21 0.29310 0.14010 0.09740 1.00000 S22 0.69350 0.28360 0.15500 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 Tl1 0.03953 0.03158 0.03932 -0.00063 0.00845 -0.00173 Tl2 0.04125 0.04257 0.04029 -0.00251 0.00475 -0.00520 Tl3 0.03938 0.03927 0.03107 0.00251 0.00660 0.00115 Tl4 0.03148 0.02032 0.03107 -0.00094 0.00264 0.00058 Tl5 0.03895 0.02911 0.04029 -0.00188 0.01796 0.00000 Sb1 0.01811 0.02389 0.02427 0.00408 0.00925 0.00520 Sb2 0.01682 0.01703 0.01845 -0.00031 0.00475 0.00231 Sb3 0.01912 0.02609 0.02476 0.00503 0.00317 0.00115 Sb4 0.02343 0.01950 0.02427 -0.00063 0.00555 -0.00404 Sb5 0.01006 0.02362 0.03592 0.00346 0.00264 0.00231 As5' 0.00719 0.02225 0.02864 0.00377 0.00132 0.00462 As1 0.01581 0.02225 0.01651 -0.00063 0.00264 -0.00346 As2 0.01725 0.01483 0.01651 -0.00157 0.00132 -0.00173 As3 0.01725 0.02170 0.01651 0.00126 0.00000 -0.00173 As4 0.01581 0.02060 0.01893 0.00188 0.00528 -0.00115 As5 0.01437 0.02389 0.01602 -0.00283 0.00264 0.00173 As6 0.01150 0.01950 0.01408 -0.00126 0.00396 0.00058 As7 0.01869 0.01923 0.01942 -0.00188 0.00000 -0.00058 As8 0.01725 0.01346 0.02136 0.00283 0.00396 -0.00058 S1 0.02300 0.01373 0.02816 -0.00377 -0.00132 0.00346 S2 0.01869 0.02747 0.02767 0.00094 0.00528 -0.00462 S3 0.02587 0.02747 0.03010 0.00251 0.00396 -0.00577 S4 0.02300 0.03021 0.02670 -0.00440 0.00132 0.00866 S5 0.02875 0.03296 0.02185 0.00660 0.01189 0.00751 S6 0.02300 0.01648 0.03058 -0.00314 0.00528 -0.00462 S7 0.02587 0.02197 0.02573 0.00063 0.00528 0.00404 S8 0.02587 0.02747 0.01651 -0.00094 0.01585 0.00231 S9 0.02012 0.02197 0.03058 0.00251 0.00264 0.00231 S10 0.01725 0.03021 0.02670 0.00031 0.00660 -0.00346 S11 0.02587 0.01648 0.02136 -0.00188 0.00264 -0.00058 S12 0.01869 0.02197 0.01845 -0.00094 0.00925 -0.00462 S13 0.01869 0.02197 0.01990 0.00000 0.00660 -0.00231 S14 0.05175 0.01923 0.03301 -0.01068 0.01189 -0.00404 S15 0.02012 0.03021 0.02670 -0.01351 -0.00264 0.00693 S16 0.02444 0.01373 0.02816 -0.00126 0.00396 0.00058 S17 0.01725 0.02197 0.02864 -0.00503 0.00264 -0.00058 S18 0.02444 0.02197 0.02427 0.00220 0.00396 0.00520 S19 0.01437 0.03021 0.02379 -0.00283 0.00000 -0.00577 S20 0.02156 0.02197 0.02039 -0.00031 0.00396 -0.00115 S21 0.02156 0.01923 0.02427 0.00188 0.00528 0.00289 S22 0.02587 0.01923 0.02719 -0.00377 0.00792 0.00058