#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/26/9012611.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9012611 loop_ _publ_author_name 'Osaki, K.' 'Nakai, Y.' 'Watanabe, T.' _publ_section_title ; The crystal structure of magnesium formate dihydrate and manganous formate dihydrate Locality: synthetic ; _journal_name_full 'Journal of the Physical Society of Japan' _journal_page_first 717 _journal_page_last 723 _journal_paper_doi 10.1143/JPSJ.19.717 _journal_volume 19 _journal_year 1964 _chemical_formula_sum 'C2 H4 Mg O6' _chemical_name_mineral Dashkovaite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 97.6 _cell_angle_gamma 90 _cell_length_a 8.69 _cell_length_b 7.18 _cell_length_c 9.39 _cell_volume 580.735 _exptl_crystal_density_diffrn 1.697 _cod_original_formula_sum 'Mg C2 O6 H4' _cod_database_code 9012611 loop_ _symmetry_equiv_pos_as_xyz x,y,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 _atom_site_U_iso_or_equiv Mg1 0.00000 0.00000 0.00000 0.01773 Mg2 0.50000 0.50000 0.00000 0.02090 C1 0.03500 0.23600 0.27000 0.03230 C2 0.32300 0.61300 0.43900 0.02406 O1 0.09600 0.11300 0.19600 0.02533 O2 0.08400 0.27600 0.39900 0.02660 O3 0.43000 0.72800 0.42600 0.03483 O4 0.20700 0.65000 0.50000 0.03293 Wat5 0.28000 0.47700 0.06200 0.03103 Wat6 0.41700 0.10900 0.30100 0.03483