data_global _chemical_name_mineral 'Diaphorite' loop_ _publ_author_name 'Armbruster T' 'Makovicky E' 'Berlepsch P' 'Sejkora J' _journal_name_full 'European Journal of Mineralogy' _journal_volume 15 _journal_year 2003 _journal_page_first 137 _journal_page_last 146 _publ_section_title ; Crystal structure, cation ordering, and polytypic character of diaphorite, Pb2Ag3Sb3S8, a PbS-based structure ; _database_code_amcsd 0006959 _chemical_formula_sum 'Pb1.888 Ag3.112 Sb3 S8' _cell_length_a 17.8520 _cell_length_b 5.8870 _cell_length_c 15.8090 _cell_angle_alpha 90 _cell_angle_beta 116.165 _cell_angle_gamma 90 _cell_volume 1491.191 _exptl_crystal_density_diffrn 6.007 _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 _atom_site_U_iso_or_equiv Pb1 0.18973 -0.31003 0.54127 1.00000 0.02062 AgM1 0.06451 0.19426 0.34402 0.51600 0.02740 PbM1 0.06451 0.19426 0.34402 0.48400 0.02740 AgM2 0.30967 0.28176 0.22247 0.59600 0.03020 PbM2 0.30967 0.28176 0.22247 0.40400 0.03020 Ag3 0.43323 0.75810 0.14479 1.00000 0.04360 Ag4 0.19471 0.71170 0.28096 1.00000 0.04880 Sb1 0.31616 0.21030 0.46489 1.00000 0.01691 Sb2 0.43998 0.76228 0.39980 1.00000 0.01630 Sb3 -0.06306 -0.28248 0.39950 1.00000 0.01611 S1 0.21050 0.15180 0.52680 1.00000 0.02580 S2 -0.07340 0.12760 0.38230 1.00000 0.02480 S3 0.29638 0.62510 0.45152 1.00000 0.01710 S4 0.17373 0.15360 0.25980 1.00000 0.02910 S5 0.44417 0.35010 0.38960 1.00000 0.02350 S6 0.05450 0.67540 0.35830 1.00000 0.02030 S7 0.34461 0.81590 0.23088 1.00000 0.02230 S8 0.43137 0.19450 0.62829 1.00000 0.01890 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 0.01840 0.01940 0.02370 0.00031 0.00901 0.00138 AgM1 0.02410 0.03050 0.03020 -0.00020 0.01440 0.00190 PbM1 0.02410 0.03050 0.03020 -0.00020 0.01440 0.00190 AgM2 0.02820 0.03490 0.01900 -0.00210 0.00270 0.00120 PbM2 0.02820 0.03490 0.01900 -0.00210 0.00270 0.00120 Ag3 0.05190 0.03620 0.06340 -0.00280 0.04430 0.00010 Ag4 0.05190 0.04110 0.02980 -0.00070 -0.00350 0.00390 Sb1 0.01500 0.01460 0.02000 -0.00010 0.00660 -0.00110 Sb2 0.01590 0.01470 0.01800 0.00070 0.00720 -0.00050 Sb3 0.01510 0.01570 0.01740 0.00070 0.00700 0.00220 S1 0.02740 0.01650 0.04510 0.00040 0.02660 0.00140 S2 0.03170 0.01810 0.02640 0.00370 0.01450 0.00100 S3 0.01670 0.01480 0.02020 0.00000 0.00850 0.00020 S4 0.02040 0.03080 0.02460 0.00340 -0.00060 0.00120 S5 0.03010 0.01500 0.03320 -0.00010 0.02100 -0.00010 S6 0.01440 0.02560 0.02070 0.00030 0.00770 -0.00150 S7 0.01830 0.02770 0.01620 0.00280 0.00310 0.00140 S8 0.01290 0.02280 0.01870 -0.00050 0.00500 0.00280