data_global _chemical_name_mineral 'Marrite' loop_ _publ_author_name 'Wuensch B J' 'Nowacki W' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 125 _journal_year 1967 _journal_page_first 459 _journal_page_last 488 _publ_section_title ; The crystal structure of marrite, PbAgAsS3 ; _database_code_amcsd 0010652 _chemical_compound_source 'Lengenbach quarry, Binnatal, Switzerland' _chemical_formula_sum 'Pb Ag As S3' _cell_length_a 7.2705 _cell_length_b 12.6319 _cell_length_c 5.9853 _cell_angle_alpha 90 _cell_angle_beta 91.228 _cell_angle_gamma 90 _cell_volume 549.565 _exptl_crystal_density_diffrn 5.876 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pb 0.33830 0.41110 0.25210 Ag 0.38820 0.76330 0.18510 As 0.35570 0.09060 0.27860 S1 0.14600 0.21450 0.38170 S2 0.15280 0.62300 0.09260 S3 0.16580 0.94810 0.28700 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 Pb 0.00857 0.01778 0.01723 0.00000 0.00353 0.00153 Ag 0.03506 0.03314 0.02775 -0.01628 0.00859 0.00230 As 0.02248 0.00485 0.00853 -0.00233 0.00353 0.00268 S1 0.02115 0.00808 0.01959 -0.00279 0.00793 -0.00421 S2 0.00723 0.02021 0.01433 0.00047 0.00463 -0.00651 S3 0.03694 0.00728 0.01107 -0.00140 0.00749 0.00000