data_global _chemical_name_mineral 'Jordanite' loop_ _publ_author_name 'Ito T' 'Nowacki W' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 139 _journal_year 1974 _journal_page_first 161 _journal_page_last 185 _publ_section_title ; The crystal structure of jordanite, Pb28As12S46 ; _database_code_amcsd 0010762 _chemical_compound_source 'Binnatal, Switzerland' _chemical_formula_sum 'Pb13.88 As6 S23' _cell_length_a 8.918 _cell_length_b 31.899 _cell_length_c 8.462 _cell_angle_alpha 90 _cell_angle_beta 117.79 _cell_angle_gamma 90 _cell_volume 2129.586 _exptl_crystal_density_diffrn 6.336 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '-x,-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 0.44690 0.05466 0.35040 1.00000 0.02090 Pb2 0.43920 0.05194 0.84220 0.50000 0.02546 As2 0.43920 0.05194 0.84220 0.50000 0.02546 Pb3 0.90400 0.04119 0.31670 1.00000 0.02090 As4 0.91940 0.05256 0.82990 1.00000 0.01077 Pb5 0.26480 0.14226 -0.00280 1.00000 0.02660 As6 0.27580 0.14284 0.50820 1.00000 0.01950 Pb7 0.79040 0.15071 0.01760 1.00000 0.01950 Pb8 0.79250 0.15021 0.51490 1.00000 0.01748 Pb9 0.12220 0.25000 0.17140 1.00000 0.02381 Pb10 0.12150 0.25000 0.68960 1.00000 0.02318 As11 0.61580 0.22650 0.17660 0.50000 0.01583 Pb12 0.55040 0.25000 0.63950 0.88000 0.03230 S1 0.30950 0.00310 0.01230 1.00000 0.01697 S2 0.30670 0.00510 0.55040 1.00000 0.01545 S3 0.04600 0.08620 0.10050 1.00000 0.01127 S4 0.05110 0.08530 0.68640 1.00000 0.01115 S5 0.65200 0.09690 0.20280 1.00000 0.01317 S6 0.67330 0.09100 0.70730 1.00000 0.01102 S7 0.40610 0.17670 0.37440 1.00000 0.02166 S8 0.40210 0.17740 0.76990 1.00000 0.01748 S9 0.03070 0.17910 0.38380 1.00000 0.01089 S10 0.99400 0.19350 0.86880 1.00000 0.01165 S11 0.37830 0.26170 0.05500 0.50000 0.01001 S12 0.75200 0.25000 0.03200 1.00000 0.02267 S13 0.75210 0.25000 0.45500 1.00000 0.01976 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 0.02030 0.01910 0.02150 0.00320 0.00820 0.00120 Pb2 0.01290 0.04690 0.01530 -0.00700 0.00540 -0.01110 As2 0.01290 0.04690 0.01530 -0.00700 0.00540 -0.01110 Pb3 0.01430 0.02320 0.02060 0.00200 0.00430 0.00070 As4 0.00680 0.00930 0.01410 -0.00040 0.00300 -0.00280 Pb5 0.01970 0.03610 0.02190 0.00740 0.00790 0.00630 As6 0.01580 0.01800 0.01900 0.00240 0.00390 0.00330 Pb7 0.01920 0.01910 0.01900 0.00030 0.00800 0.00020 Pb8 0.01800 0.01650 0.01620 -0.00010 0.00650 -0.00010 Pb9 0.02250 0.02580 0.02080 0.00000 0.00800 0.00000 Pb10 0.02330 0.02370 0.02320 0.00000 0.01140 0.00000 As11 0.01500 0.00700 0.02200 0.00100 0.00500 0.00000 Pb12 0.04040 0.01600 0.03880 0.00000 0.01720 0.00000 S1 0.00300 0.02200 0.01800 0.00100 -0.00200 -0.01100 S2 0.01000 0.01100 0.02900 0.00200 0.01200 0.00700 S3 0.00700 0.01200 0.00900 -0.00400 -0.00200 -0.00100 S4 0.00900 0.01100 0.01800 0.00100 0.00900 0.00100 S5 0.01000 0.01600 0.00800 -0.00700 -0.00100 -0.00100 S6 0.00900 0.00900 0.01600 0.00200 0.00600 0.00200 S7 0.00700 0.03700 0.02200 0.00500 0.00800 0.00100 S8 0.02100 0.01700 0.01100 0.00500 0.00500 0.00500 S9 0.00200 0.01600 0.01300 0.00000 0.00200 0.00500 S10 0.01600 0.00800 0.01500 -0.00100 0.01100 -0.00400 S11 0.00600 0.00600 0.01500 -0.00400 0.00200 0.00200 S12 0.00700 0.03800 0.02300 0.00000 0.00700 0.00000 S13 0.01300 0.01700 0.02600 0.00000 0.00600 0.00000