data_global _chemical_name_mineral 'Aragonite' loop_ _publ_author_name 'de Villiers J P R' _journal_name_full 'American Mineralogist' _journal_volume 56 _journal_year 1971 _journal_page_first 758 _journal_page_last 767 _publ_section_title ; Crystal structures of aragonite, strontianite, and witherite ; _database_code_amcsd 0000233 _chemical_formula_sum 'Ca C O3' _cell_length_a 4.9614 _cell_length_b 7.9671 _cell_length_c 5.7404 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 226.906 _exptl_crystal_density_diffrn 2.930 _symmetry_space_group_name_H-M 'P m c n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,y,z' '1/2+x,-y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2+z' 'x,1/2-y,1/2+z' '-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 Ca 0.25000 0.41500 0.75970 C 0.25000 0.76220 -0.08620 O1 0.25000 0.92250 -0.09620 O2 0.47360 0.68100 -0.08620 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 Ca 0.00773 0.00675 0.01052 0.00000 0.00000 0.00023 C 0.00811 0.00868 0.00417 0.00000 0.00000 -0.00139 O1 0.01521 0.00900 0.01436 0.00000 0.00000 -0.00255 O2 0.00661 0.01351 0.01152 0.00160 -0.00014 -0.00695