data_global _chemical_name_mineral 'Chalconatronite' loop_ _publ_author_name 'Mosset A' 'Bonnet J J' 'Galy J' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 148 _journal_year 1978 _journal_page_first 165 _journal_page_last 177 _publ_section_title ; Structure cristalline de la chalconatronite synthetique: Na2Cu(CO3)2*3H2O ; _database_code_amcsd 0010801 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na2 Cu C2 O9 H2' _cell_length_a 9.696 _cell_length_b 6.101 _cell_length_c 13.779 _cell_angle_alpha 90 _cell_angle_beta 91.83 _cell_angle_gamma 90 _cell_volume 814.685 _exptl_crystal_density_diffrn 2.279 _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 Na1 0.66450 0.76330 0.20140 ? Na2 0.60630 0.52230 0.40180 ? Cu 0.12300 0.99013 0.31960 ? C1 -0.07670 0.75960 0.32820 ? C2 0.38220 0.84740 0.32480 ? O1 0.03270 0.73800 0.38640 ? O2 -0.18110 0.63980 0.33220 ? O3 -0.06470 0.91770 0.26640 ? O4 0.31320 0.72100 0.26550 ? O5 0.51220 0.84650 0.33200 ? O6 0.30940 0.97490 0.37830 ? O7 0.03040 -0.73160 0.41830 ? O8 0.32010 0.84550 0.57940 ? O9 0.13060 0.89730 0.06870 ? H1 0.00000 0.24000 0.48000 0.02482 H2 0.02000 0.44000 0.42000 0.02482 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 Na1 0.02240 0.01650 0.02170 -0.00080 -0.00200 0.00230 Na2 0.02460 0.02000 0.01760 0.00150 -0.00090 0.00040 Cu 0.01380 0.01500 0.01540 -0.00130 -0.00450 0.00390 C1 0.01500 0.01450 0.01440 0.00120 -0.00300 -0.00100 C2 0.01620 0.01230 0.01340 0.00110 -0.00200 0.00110 O1 0.01810 0.02400 0.01910 -0.00370 -0.00980 0.00820 O2 0.01700 0.01760 0.02750 -0.00450 -0.00390 0.00130 O3 0.01830 0.01600 0.01690 -0.00210 -0.00570 0.00490 O4 0.01660 0.02390 0.02750 0.00140 -0.00630 -0.01420 O5 0.01380 0.01960 0.02580 -0.00020 -0.00410 -0.00480 O6 0.01600 0.01470 0.01560 0.00210 -0.00390 -0.00240 O7 0.03300 0.02390 0.01820 -0.00130 -0.00450 0.00390 O8 0.03280 0.02060 0.01920 -0.00470 -0.00420 0.00230 O9 0.03130 0.02340 0.02280 0.00670 -0.00430 0.00450