#------------------------------------------------------------------------------ #$Date: 2015-10-10 03:50:32 +0300 (Sat, 10 Oct 2015) $ #$Revision: 164151 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/64/1536439.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_1536439 loop_ _publ_author_name 'Dinnebier, R.E.' 'Vensky, S.' 'Jansen, M.' 'Hanson, J.C.' _publ_section_title ; Crystal Structures and Topochemical Aspects of the High-Temperature Phases and Decomposition Products of the Alkali-Metal Oxalates M2 [C2 O4] (M = K, Rb, Cs) ; _journal_name_full 'Chemistry - A European Journal' _journal_page_first 1119 _journal_page_last 1129 _journal_volume 11 _journal_year 2005 _chemical_formula_sum 'C K2 O2.4999' _chemical_name_systematic 'K2 C O3' _space_group_IT_number 194 _symmetry_space_group_name_Hall '-P 6c 2c' _symmetry_space_group_name_H-M 'P 63/m m c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 5.69484 _cell_length_b 5.69484 _cell_length_c 7.33013 _cell_volume 205.876 _citation_journal_id_ASTM CEUJED _cod_data_source_file Dinnebier_CEUJED_2005_1634.cif _cod_data_source_block C1K2O2.4999 _cod_original_cell_volume 205.8758 _cod_chemical_formula_sum_orig 'C1 K2 O2.4999' _cod_database_code 1536439 loop_ _symmetry_equiv_pos_as_xyz x,y,z x-y,x,z+1/2 -y,x-y,z -x,-y,z+1/2 -x+y,-x,z y,-x+y,z+1/2 -y,-x,-z+1/2 x-y,-y,-z x,x-y,-z+1/2 y,x,-z -x+y,y,-z+1/2 -x,-x+y,-z -x,-y,-z -x+y,-x,-z-1/2 y,-x+y,-z x,y,-z-1/2 x-y,x,-z -y,x-y,-z-1/2 y,x,z-1/2 -x+y,y,z -x,-x+y,z-1/2 -y,-x,z x-y,-y,z-1/2 x,x-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv K1 K+1 0 0 0 1 0.0 O3 O-2 0.847 0.564 0.311 0.08333 0.0 C1 C+4 0.66667 0.33333 0.25 1 0.0 O1 O-2 0.4165 0.268 0.252 0.08333 0.0 O2 O-2 0.736 0.168 0.186 0.08333 0.0 K2 K+1 0.6667 0.3333 0.75 1 0.0