data_global _chemical_name_mineral 'Chalcophanite' loop_ _publ_author_name 'Post J E' 'Appleman D E' _journal_name_full 'American Mineralogist' _journal_volume 73 _journal_year 1988 _journal_page_first 1401 _journal_page_last 1404 _publ_section_title ; Chalcophanite, ZnMn3O7.3(H2O): New crystal-structure determinations Note: U(1,2) of O3 altered to match symmetry constraints Note: H positions determined by energy modelling ; _database_code_amcsd 0001204 _chemical_compound_source 'Bisbee, Arizona' _chemical_formula_sum 'Mn3 Zn O10 H6' _cell_length_a 7.533 _cell_length_b 7.533 _cell_length_c 20.794 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1021.891 _exptl_crystal_density_diffrn 3.863 _symmetry_space_group_name_H-M 'R -3' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Mn 0.71869 0.57771 0.99948 Zn 0.00000 0.00000 0.09997 O1 0.52784 0.62297 0.04721 O2 0.26077 0.20655 0.05048 O3 0.00000 0.00000 0.71250 O4 0.17900 0.93107 0.16435 H1 0.22900 0.02500 0.19800 H2 0.31000 0.94000 0.14400 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 Mn 0.00570 0.00580 0.00900 0.00290 0.00020 0.00010 Zn 0.01000 0.01000 0.01170 0.00500 0.00000 0.00000 O1 0.00980 0.00830 0.00800 0.00500 0.00000 -0.00050 O2 0.00970 0.00950 0.01220 0.00550 0.00280 0.00260 O3 0.00930 0.00930 0.00630 0.00465 0.00000 0.00000 O4 0.01520 0.01820 0.01600 0.00730 -0.00280 0.00040