data_global _chemical_name_mineral 'Kesterite' 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: Fe000 ; _database_code_amcsd 0005843 _chemical_formula_sum 'Cu2 Zn Sn S4' _cell_length_a 5.434 _cell_length_b 5.434 _cell_length_c 10.856 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 320.560 _exptl_crystal_density_diffrn 4.553 _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_occupancy _atom_site_U_iso_or_equiv Cu(4d) 0.00000 0.50000 0.25000 0.50000 0.01300 Zn(4d) 0.00000 0.50000 0.25000 0.50000 0.01300 Cu(2a) 0.00000 0.00000 0.00000 1.00000 0.01516 Sn(2b) 0.00000 0.00000 0.50000 1.00000 0.00711 S(8i) 0.75617 0.75617 0.87208 1.00000 0.00775