data_global _chemical_name_mineral 'Stannite' loop_ _publ_author_name 'Bonazzi P' 'Bindi L' 'Bernardini G P' 'Menchetti S' _journal_name_full 'The Canadian Mineralogist' _journal_volume 41 _journal_year 2003 _journal_page_first 639 _journal_page_last 647 _publ_section_title ; A model for the mechanism of incorporation of Cu, Fe and Zn in the stannite - kesterite series, Cu2FeSnS4 - Cu2ZnSnS4 Sample: Fe100 ; _database_code_amcsd 0005838 _chemical_formula_sum 'Cu2 Fe Sn S4' _cell_length_a 5.4495 _cell_length_b 5.4495 _cell_length_c 10.726 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 318.531 _exptl_crystal_density_diffrn 4.482 _symmetry_space_group_name_H-M 'I -4 2 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-y,-x,z' '1/2-y,1/2-x,1/2+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-x,y,-z' '1/2-x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' 'y,x,z' '1/2+y,1/2+x,1/2+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu(4d) 0.00000 0.50000 0.25000 0.01924 Fe(2a) 0.00000 0.00000 0.00000 0.01219 Sn(2b) 0.00000 0.00000 0.50000 0.01025 S(8i) 0.75581 0.75581 0.87012 0.01134