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 ; _database_code_amcsd 0001205 _chemical_compound_source 'Sterling Hill, New Jersey' _chemical_formula_sum 'Mn3 Zn O10 H6' _cell_length_a 7.541 _cell_length_b 7.541 _cell_length_c 20.824 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1025.540 _exptl_crystal_density_diffrn 3.850 _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 0.71873 0.57764 0.99951 Zn 0.00000 0.00000 0.09995 O1 0.52817 0.62287 0.04701 O2 0.26021 0.20621 0.05036 O3 0.00000 0.00000 0.71224 Wat4 0.17910 0.92996 0.16463 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 0.00520 0.00550 0.00650 0.00280 0.00000 -0.00001 Zn 0.01020 0.01020 0.00990 0.00510 0.00000 0.00000 O1 0.00940 0.00650 0.00760 0.00410 0.00070 -0.00030 O2 0.00980 0.00870 0.00890 0.00540 0.00120 -0.00080 O3 0.00950 0.00950 0.00630 0.00475 0.00000 0.00000 Wat4 0.01690 0.01660 0.01280 0.00690 -0.00100 9.00070