data_global _chemical_name_mineral 'Mckinstryite' loop_ _publ_author_name 'Kolitsch U' _journal_name_full 'Mineralogical Magazine' _journal_volume 74 _journal_year 2010 _journal_page_first 73 _journal_page_last 84 _publ_section_title ; The crystal structure and compositional range of mckinstryite ; _database_code_amcsd 0014598 _chemical_compound_source 'Clara Mine, Black Forest, Germany' _chemical_formula_sum 'Ag4.925 Cu3.075 S4' _cell_length_a 14.047 _cell_length_b 7.805 _cell_length_c 15.691 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1720.312 _exptl_crystal_density_diffrn 6.602 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-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 Ag(1) 0.09176 0.54813 0.09008 1.00000 0.04316 Ag(2) 0.14746 0.04547 0.28118 1.00000 0.04047 Ag(3) 0.14968 0.04447 0.47155 0.92500 0.03882 Cu(7) 0.14968 0.04447 0.47155 0.07500 0.03882 Ag(4) 0.36551 0.05378 0.38286 1.00000 0.05449 Ag(5) 0.40752 0.03828 0.17491 1.00000 0.04716 Cu(1) 0.20523 0.25000 0.62233 1.00000 0.02783 Cu(2) 0.21109 0.25000 0.13139 1.00000 0.02890 Cu(3) 0.25446 0.25000 0.87318 1.00000 0.03110 Cu(4) 0.46383 0.25000 0.00358 1.00000 0.03040 Cu(5) 0.46884 0.25000 0.74449 1.00000 0.02609 Cu(6) 0.55523 0.25000 0.50127 1.00000 0.03300 S(1) 0.04573 0.25000 0.62453 1.00000 0.02060 S(2) 0.30802 0.25000 0.73871 1.00000 0.01990 S(3) 0.30710 0.25000 0.50522 1.00000 0.02860 S(4) 0.04782 0.25000 0.13756 1.00000 0.02230 S(5) 0.30319 0.25000 0.00898 1.00000 0.02180 S(6) 0.30764 0.25000 0.25144 1.00000 0.02690 S(7) 0.58011 0.25000 0.63763 1.00000 0.02190 S(8) 0.05990 0.25000 0.37751 1.00000 0.02610 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 Ag(1) 0.05930 0.02420 0.04590 -0.00311 0.00530 0.00332 Ag(2) 0.04960 0.02470 0.04710 -0.00009 0.00790 -0.00727 Ag(3) 0.04260 0.02560 0.04820 0.00121 -0.00780 0.00663 Cu(7) 0.04260 0.02560 0.04820 0.00121 -0.00780 0.00663 Ag(4) 0.06300 0.02450 0.07590 0.00650 0.00930 -0.00170 Ag(5) 0.04530 0.02880 0.06740 0.00221 0.00840 -0.01190 Cu(1) 0.01790 0.03270 0.03290 0.00000 -0.00170 0.00000 Cu(2) 0.02200 0.03270 0.03210 0.00000 0.00230 0.00000 Cu(3) 0.04390 0.02770 0.02160 0.00000 0.00070 0.00000 Cu(4) 0.02080 0.03530 0.03500 0.00000 -0.00110 0.00000 Cu(5) 0.02030 0.02690 0.03100 0.00000 -0.00170 0.00000 Cu(6) 0.04280 0.03310 0.02300 0.00000 0.00560 0.00000 S(1) 0.01590 0.02650 0.01930 0.00000 -0.00010 0.00000 S(2) 0.01550 0.02620 0.01790 0.00000 -0.00160 0.00000 S(3) 0.02150 0.04310 0.02120 0.00000 0.00190 0.00000 S(4) 0.01760 0.02670 0.02260 0.00000 0.00040 0.00000 S(5) 0.01440 0.03180 0.01910 0.00000 0.00130 0.00000 S(6) 0.02120 0.03420 0.02540 0.00000 -0.00070 0.00000 S(7) 0.01760 0.02310 0.02500 0.00000 0.00380 0.00000 S(8) 0.02410 0.02920 0.02510 0.00000 0.00450 0.00000