data_global _chemical_name_mineral 'Nesquehonite' loop_ _publ_author_name 'Giester G' 'Lengauer C L' 'Rieck B' _journal_name_full 'Mineralogy and Petrology' _journal_volume 70 _journal_year 2000 _journal_page_first 153 _journal_page_last 163 _publ_section_title ; The crystal structure of nesquehonite, MgCO3*3H2O, from Lavrion, Greece ; _database_code_amcsd 0014644 _chemical_compound_source 'Sounion, Lavrion mining district, Greece' _chemical_formula_sum 'Mg C O6 H6' _cell_length_a 7.701 _cell_length_b 5.365 _cell_length_c 12.126 _cell_angle_alpha 90 _cell_angle_beta 90.41 _cell_angle_gamma 90 _cell_volume 500.983 _exptl_crystal_density_diffrn 1.834 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mg 0.25174 0.08904 0.14970 0.01641 C 0.24400 0.13800 0.40863 0.01690 O1 0.52293 0.09240 0.15188 0.02800 O2 0.98342 0.09480 0.14742 0.03350 O3 0.25980 0.41104 0.06205 0.02630 O4 0.24401 0.20669 0.30691 0.02130 O5 0.25136 0.81644 0.02004 0.02050 O6 0.28030 0.34980 0.83840 0.03820 H1 0.58200 0.15300 0.10000 0.04300 H2 0.57500 -0.03300 0.15800 0.06700 H3 0.92000 0.15500 0.09300 0.04700 H4 0.92500 0.11400 0.20600 0.03900 H5 0.17700 0.31300 0.82900 0.04000 H6 0.27300 0.37800 0.90400 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 Mg 0.02320 0.01210 0.01400 -0.00004 0.00040 -0.00021 C 0.02150 0.01410 0.01520 0.00090 0.00040 -0.00060 O1 0.02450 0.02890 0.03080 -0.00700 0.00460 0.00540 O2 0.02330 0.05350 0.02370 0.00560 -0.00210 0.00010 O3 0.04760 0.01250 0.01880 0.00120 0.00050 -0.00070 O4 0.03510 0.01480 0.01390 -0.00080 0.00120 -0.00050 O5 0.03270 0.01460 0.01410 0.00110 0.00110 0.00200 O6 0.05080 0.03930 0.02460 0.00030 0.00240 -0.00200