data_global _chemical_name_mineral 'Nesquehonite' loop_ _publ_author_name 'Stephan G W' 'MacGillavry C H' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 28 _journal_year 1972 _journal_page_first 1031 _journal_page_last 1033 _publ_section_title ; The crystal structure of nesquehonite, MgCO3*3H2O ; _database_code_amcsd 0009432 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg C O6 H6' _cell_length_a 7.7053 _cell_length_b 5.3673 _cell_length_c 12.1212 _cell_angle_alpha 90 _cell_angle_beta 90.451 _cell_angle_gamma 90 _cell_volume 501.277 _exptl_crystal_density_diffrn 1.833 _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 Mg 0.25174 0.08872 0.15050 C 0.24393 0.13607 0.40940 O1 0.26062 0.40719 0.06257 O2 0.24408 0.20582 0.30895 O3 0.25134 0.81598 0.02076 Wat1 0.52473 0.09140 0.15257 Wat2 0.98257 0.09667 0.14691 Wat3 0.27989 0.34792 0.83847 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 0.01483 0.01912 0.01764 -0.00048 0.00355 -0.00077 C 0.01299 0.03522 0.01623 -0.00001 0.00035 -0.00119 O1 0.03729 0.01223 0.03379 0.00307 0.00646 -0.00073 O2 0.02247 0.01617 0.02397 -0.00083 0.00837 -0.00308 O3 0.02499 0.02789 0.01868 -0.00102 0.00144 -0.00124 Wat1 0.01417 0.04702 0.03059 -0.00240 0.00719 -0.00161 Wat2 0.01784 0.06188 0.02367 0.00269 0.00106 0.00008 Wat3 0.04295 0.03818 0.02776 0.00163 0.00776 0.00201