data_global _chemical_name_mineral 'Marcasite' loop_ _publ_author_name 'Rieder M' 'Crelling J C' 'Sustai O' 'Drabek M' 'Weiss Z' 'Klementova M' _journal_name_full 'International Journal of Coal Geology' _journal_volume 71 _journal_year 2007 _journal_page_first 115 _journal_page_last 121 _publ_section_title ; Arsenic in iron disulfides in a brown coal from the North Bohemian Basin, Czech Republic Sample: As-free marcasite ; _database_code_amcsd 0012726 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe S2' _cell_length_a 4.4446 _cell_length_b 5.4246 _cell_length_c 3.3864 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 81.647 _exptl_crystal_density_diffrn 4.880 _symmetry_space_group_name_H-M 'P n n m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' 'x,y,-z' '-x,-y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Fe 0.00000 0.00000 0.00000 S 0.20040 0.37870 0.00000 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 Fe 0.02112 0.02072 0.02126 0.00000 0.00000 0.00000 S 0.01801 0.01655 0.02022 0.00000 0.00000 0.00000