data_global _chemical_name_mineral 'Woodruffite' loop_ _publ_author_name 'Post J E' 'Heaney P J' 'Cahill C L' 'Finger L W' _journal_name_full 'American Mineralogist' _journal_volume 88 _journal_year 2003 _journal_page_first 1697 _journal_page_last 1702 _publ_section_title ; Woodruffite: A new Mn oxide structure with 3x4 tunnels Sample: at T = 100 K ; _database_code_amcsd 0003182 _chemical_formula_sum 'Mn6.88 Zn1.405 O19.36 H10.72' _cell_length_a 24.765 _cell_length_b 2.8473 _cell_length_c 9.559 _cell_angle_alpha 90 _cell_angle_beta 93.77 _cell_angle_gamma 90 _cell_volume 672.579 _exptl_crystal_density_diffrn 3.903 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-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 Mn1 0.19980 0.00000 0.01420 1.00000 0.00600 Mn2 0.09200 0.50000 0.00590 1.00000 0.00300 Mn3 0.00940 0.00000 0.23560 0.94000 0.00400 Mn4 0.00000 0.50000 0.50000 1.00000 0.01200 Zn1 0.30260 -0.64390 0.48230 0.33000 0.06600 Zn2 0.00000 0.00000 0.00000 0.08500 ? O1 0.06450 0.00000 0.11170 1.00000 0.00400 O2 0.27270 0.00000 0.09930 1.00000 0.00500 O3 0.17660 0.50000 0.12360 1.00000 0.00900 O4 0.02880 0.50000 -0.15020 1.00000 0.00800 O5 0.04540 0.50000 0.34970 1.00000 0.01000 O6 0.13000 0.00000 -0.08200 1.00000 0.00400 O7 -0.03650 0.00000 0.39900 1.00000 0.01300 Wat1 0.23880 0.00000 0.61700 0.24000 0.08600 Wat2 0.34540 0.00000 0.61550 0.84000 0.04800 Wat3 0.26190 0.00000 0.38670 0.64000 0.07500 Wat4 0.36220 -0.68500 0.34990 0.48000 0.06300 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 Mn1 0.00100 0.00000 0.01200 0.00000 0.00200 0.00000 Mn2 0.00500 0.00000 0.00400 0.00000 -0.00100 0.00000 Mn3 0.00400 0.00000 0.00800 0.00000 0.00200 0.00000 Mn4 0.01600 0.00700 0.01400 0.00000 0.00400 0.00000 Zn1 0.01700 0.17100 0.01700 0.00400 0.01200 0.00600 O2 0.00500 0.00000 0.01300 0.00000 0.00300 0.00000 O3 0.01000 0.00000 0.02000 0.00000 0.00800 0.00000 O4 0.00600 0.00100 0.01800 0.00000 0.00300 0.00000 O5 0.01600 0.00700 0.00900 0.00000 -0.00300 0.00000 O7 0.01900 0.01400 0.00900 0.00000 0.00100 0.00000