data_global _amcsd_formula_title 'Sn12In19(Se,S)41' loop_ _publ_author_name 'Topa D' 'Makovicky E' _journal_name_full 'The Canadian Mineralogist' _journal_volume 50 _journal_year 2012 _journal_page_first 397 _journal_page_last 422 _publ_section_title ; Structures and classification of indium sulfosalts, and the crystal structure of Sn12In19(Se,S)41 ; _database_code_amcsd 0019198 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Sn12 In19 (Se21.4 S19.6)' _cell_length_a 56.29 _cell_length_b 3.924 _cell_length_c 15.916 _cell_angle_alpha 90 _cell_angle_beta 102.56 _cell_angle_gamma 90 _cell_volume 3431.426 _exptl_crystal_density_diffrn 5.734 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-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 Sn1 0.39970 0.00000 0.06055 1.00000 0.02800 Sn2 0.28617 0.00000 0.04566 1.00000 0.03800 Sn3 0.17724 0.50000 0.39030 1.00000 0.08700 Sn4 0.06653 -0.50000 0.38520 1.00000 0.07900 Sn5 0.11155 0.50000 0.23260 1.00000 0.09100 Sn6a 0.16638 -0.50000 0.13220 0.54000 0.05500 Sn6b 0.16128 -0.50000 0.08750 0.46000 0.05500 In1 0.23094 0.00000 0.18203 1.00000 0.02400 In2 0.00000 0.50000 0.50000 1.00000 0.02200 In3 0.41479 0.00000 0.34497 1.00000 0.02300 In4 0.37226 0.50000 0.47125 1.00000 0.02000 In5 0.35905 0.50000 0.20390 1.00000 0.02200 In6 0.31657 0.00000 0.32933 1.00000 0.02000 In7 0.24952 0.50000 0.39722 1.00000 0.02000 In8 0.03980 0.00000 0.14152 1.00000 0.02000 In9 0.48275 0.50000 0.29200 1.00000 0.03300 In10 0.47629 0.00000 0.07812 1.00000 0.02100 Se1 0.21086 0.50000 0.25420 0.43000 0.02400 S1 0.21086 0.50000 0.25420 0.57000 0.02400 Se2 0.31380 0.50000 0.21310 0.62000 0.01800 S2 0.31380 0.50000 0.21310 0.38000 0.01800 Se3 0.15478 0.00000 0.26870 0.89000 0.02500 S3 0.15478 0.00000 0.26870 0.11000 0.02500 Se4 0.46264 0.00000 0.35970 0.35000 0.02200 S4 0.46264 0.00000 0.35970 0.65000 0.02200 Se5 0.32528 0.50000 0.44990 0.58000 0.02200 S5 0.32528 0.50000 0.44990 0.42000 0.02200 Se6 0.41854 0.50000 0.46470 0.55000 0.02200 S6 0.41854 0.50000 0.46470 0.45000 0.02200 Se7 0.19323 0.00000 0.04740 0.47000 0.02700 S7 0.19323 0.00000 0.04740 0.53000 0.02700 Se8 0.02004 0.00000 0.41910 0.62000 0.01900 S8 0.02004 0.00000 0.41910 0.38000 0.01900 Se9 0.11626 0.00000 0.05550 0.87000 0.02400 S9 0.11626 0.00000 0.05550 0.13000 0.02400 Se10 0.40613 0.50000 0.23030 0.51000 0.02000 S10 0.40613 0.50000 0.23030 0.49000 0.02000 Se11 0.05870 0.50000 0.06440 0.60000 0.02300 S11 0.05870 0.50000 0.06440 0.40000 0.02300 Se12 0.26891 0.00000 0.31950 0.47000 0.01700 S12 0.26891 0.00000 0.31950 0.53000 0.01700 Se13 0.35475 0.00000 0.09230 0.51000 0.02400 S13 0.35475 0.00000 0.09230 0.49000 0.02400 Se14 0.12158 0.50000 0.41480 0.50000 0.02600 S14 0.12158 0.50000 0.41480 0.50000 0.02600 Se15 0.07696 0.00000 0.27180 0.48000 0.02500 S15 0.07696 0.00000 0.27180 0.52000 0.02500 Se16 0.22265 0.00000 0.45000 0.41000 0.01900 S16 0.22265 0.00000 0.45000 0.59000 0.01900 Se17 0.45515 0.50000 0.14180 0.51000 0.02300 S17 0.45515 0.50000 0.14180 0.49000 0.02300 Se18 0.36631 0.00000 0.34130 0.07000 0.01400 S18 0.36631 0.00000 0.34130 0.93000 0.01400 Se19 0.50000 0.50000 0.00000 0.22000 0.03900 S19 0.50000 0.50000 0.00000 0.78000 0.03900 Se20 0.51474 0.00000 0.21430 0.58000 0.02900 S20 0.51474 0.00000 0.21430 0.42000 0.02900 Se21 0.25092 0.50000 0.09790 0.57000 0.02000 S21 0.25092 0.50000 0.09790 0.43000 0.02000 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 Sn1 0.03910 0.01560 0.03180 0.01230 0.00000 0.00000 Sn2 0.05090 0.02710 0.03590 0.01000 0.00000 0.00000 Sn3 0.15500 0.04000 0.05900 0.00400 0.00000 0.00000 Sn4 0.15400 0.04400 0.04400 0.03200 0.00000 0.00000 Sn5 0.12400 0.06700 0.09800 0.06200 0.00000 0.00000 In1 0.02970 0.01980 0.02140 0.00600 0.00000 0.00000 In2 0.03300 0.01640 0.01630 0.00610 0.00000 0.00000 In3 0.02650 0.01940 0.02390 0.00780 0.00000 0.00000 In4 0.01620 0.01920 0.02650 0.00650 0.00000 0.00000 In5 0.01590 0.02030 0.03210 0.00830 0.00000 0.00000 In6 0.01970 0.01480 0.02560 0.00630 0.00000 0.00000 In7 0.02650 0.01500 0.02000 0.00770 0.00000 0.00000 In8 0.02270 0.01540 0.01910 0.00170 0.00000 0.00000 In9 0.05460 0.02180 0.01730 0.00670 0.00000 0.00000 In10 0.02610 0.01870 0.01860 0.00680 0.00000 0.00000 Se1 0.03100 0.02100 0.02200 0.00800 0.00000 0.00000 S1 0.03100 0.02100 0.02200 0.00800 0.00000 0.00000 Se2 0.01700 0.01600 0.02400 0.00700 0.00000 0.00000 S2 0.01700 0.01600 0.02400 0.00700 0.00000 0.00000 Se3 0.02700 0.02400 0.02400 0.00400 0.00000 0.00000 S3 0.02700 0.02400 0.02400 0.00400 0.00000 0.00000 Se4 0.02100 0.02500 0.02000 0.00500 0.00000 0.00000 S4 0.02100 0.02500 0.02000 0.00500 0.00000 0.00000 Se5 0.02400 0.02000 0.02400 0.00600 0.00000 0.00000 S5 0.02400 0.02000 0.02400 0.00600 0.00000 0.00000 Se6 0.02200 0.01900 0.02600 0.00700 0.00000 0.00000 S6 0.02200 0.01900 0.02600 0.00700 0.00000 0.00000 Se7 0.03300 0.02000 0.03000 0.00900 0.00000 0.00000 S7 0.03300 0.02000 0.03000 0.00900 0.00000 0.00000 Se8 0.02000 0.01500 0.02300 0.00900 0.00000 0.00000 S8 0.02000 0.01500 0.02300 0.00900 0.00000 0.00000 Se9 0.02600 0.02500 0.02200 0.00900 0.00000 0.00000 S9 0.02600 0.02500 0.02200 0.00900 0.00000 0.00000 Se10 0.02300 0.01600 0.02200 0.00500 0.00000 0.00000 S10 0.02300 0.01600 0.02200 0.00500 0.00000 0.00000 Se11 0.02700 0.02100 0.02100 0.00500 0.00000 0.00000 S11 0.02700 0.02100 0.02100 0.00500 0.00000 0.00000 Se12 0.01700 0.01700 0.02000 0.00900 0.00000 0.00000 S12 0.01700 0.01700 0.02000 0.00900 0.00000 0.00000 Se13 0.02300 0.02100 0.03000 0.00700 0.00000 0.00000 S13 0.02300 0.02100 0.03000 0.00700 0.00000 0.00000 Se14 0.04100 0.01700 0.02000 0.00500 0.00000 0.00000 S14 0.04100 0.01700 0.02000 0.00500 0.00000 0.00000 Se15 0.02700 0.02300 0.02300 0.00000 0.00000 0.00000 S15 0.02700 0.02300 0.02300 0.00000 0.00000 0.00000 Se16 0.02100 0.02100 0.01600 0.00700 0.00000 0.00000 S16 0.02100 0.02100 0.01600 0.00700 0.00000 0.00000 Se17 0.02900 0.02200 0.01800 0.00700 0.00000 0.00000 S17 0.02900 0.02200 0.01800 0.00700 0.00000 0.00000 Se18 0.00600 0.01800 0.01800 0.00600 0.00000 0.00000 S18 0.00600 0.01800 0.01800 0.00600 0.00000 0.00000 Se19 0.03100 0.04300 0.04600 0.01200 0.00000 0.00000 S19 0.03100 0.04300 0.04600 0.01200 0.00000 0.00000 Se20 0.03600 0.02800 0.02600 0.01300 0.00000 0.00000 S20 0.03600 0.02800 0.02600 0.01300 0.00000 0.00000 Se21 0.01900 0.01800 0.02100 0.00300 0.00000 0.00000 S21 0.01900 0.01800 0.02100 0.00300 0.00000 0.00000