data_global _chemical_name_mineral 'Vysotskite' loop_ _publ_author_name 'Brese N E' 'Squattrito P J' 'Ibers J A' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 41 _journal_year 1985 _journal_page_first 1829 _journal_page_last 1830 _publ_section_title ; Reinvestigation of the structure of PdS ; _database_code_amcsd 0010019 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Pd S' _cell_length_a 6.429 _cell_length_b 6.429 _cell_length_c 6.611 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 273.246 _exptl_crystal_density_diffrn 6.733 _symmetry_space_group_name_H-M 'P 42/m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,-x,1/2-z' '-y,x,1/2+z' 'x,y,-z' '-x,-y,z' '-y,x,1/2-z' 'y,-x,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pd1 0.00000 0.00000 0.25000 0.00443 Pd2 0.50000 0.00000 0.00000 0.00418 Pd3 0.25713 0.46779 0.00000 0.00418 S 0.30754 0.19361 0.22904 0.00469