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: Fe030 ; _database_code_amcsd 0005841 _chemical_formula_sum 'Cu2 Zn.7 Fe.3 Sn S4' _cell_length_a 5.4250 _cell_length_b 5.4250 _cell_length_c 10.868 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 319.852 _exptl_crystal_density_diffrn 4.533 _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 0.01558 Zn(4d) 0.00000 0.50000 0.25000 0.35000 0.01558 Fe(4d) 0.00000 0.50000 0.25000 0.15000 0.01558 Cu(2a) 0.00000 0.00000 0.00000 1.00000 0.01734 Sn(2b) 0.00000 0.00000 0.50000 1.00000 0.00985 S(8i) 0.75621 0.75621 0.87185 1.00000 0.01030