#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9000827.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_9000827 _chemical_name 'Ca(H2O)3(C2O4)' loop_ _publ_author_name 'Deganello S' 'Kampf A R' 'Moore P B' _journal_name_full "American Mineralogist" _journal_volume 66 _journal_year 1981 _journal_page_first 859 _journal_page_last 865 _publ_section_title ; The crystal structure of calcium oxalate trihydrate Ca(H2O)3(C2O4) ; _chemical_formula_sum 'Ca C2 O7 H12' _cell_length_a 7.145 _cell_length_b 8.600 _cell_length_c 6.099 _cell_angle_alpha 112.30 _cell_angle_beta 108.87 _cell_angle_gamma 89.92 _cell_volume 324.935 _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca 0.28100 0.30790 0.21610 C1 -0.40150 0.05010 0.10820 C2 0.42850 0.44390 -0.13310 O1 -0.41130 0.19360 0.26120 O2 0.24790 0.02250 -0.11090 O3 0.28460 0.35580 -0.14210 O4 0.46430 0.44840 -0.31980 Wat1 0.13700 0.12750 0.36080 Wat2 0.12400 -0.44390 0.36880 Wat3 0.08150 -0.24520 0.05500 H1 0.01400 0.43400 0.64600 H2 0.80300 0.34500 0.48700 H3 0.86500 0.32600 0.85300 H4 0.98900 0.10100 0.31300 H5 0.21100 0.16500 0.54000 H6 0.82300 0.13600 0.80800