#------------------------------------------------------------------------------ #$Date: 2017-10-12 17:33:19 +0300 (Thu, 12 Oct 2017) $ #$Revision: 201941 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/02/1010217.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_1010217 loop_ _publ_author_name 'Zachariasen, W. H.' _publ_section_title 'The Crystal Structure of Potassium Chlorate' _journal_coden_ASTM ZKKKAJ _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie ; _journal_page_first 501 _journal_page_last 516 _journal_paper_doi 10.1524/zkri.1929.71.1.501 _journal_volume 71 _journal_year 1929 _chemical_formula_structural 'K Cl O3' _chemical_formula_sum 'Cl K O3' _chemical_name_systematic 'Potassium chlorate' _space_group_crystal_system monoclinic _space_group_IT_number 11 _space_group_name_Hall '-P 2yb (x,y+1/4,z)' _space_group_name_H-M_alt 'P 1 21/m 1 (a,b-1/4,c)' _cell_angle_alpha 90 _cell_angle_beta 109.63(8) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.647(4) _cell_length_b 5.585(5) _cell_length_c 7.085(7) _cell_volume 173.2 _cod_depositor_comments ; Correcting space group operations after consulting the original publication. Antanas Vaitkus, 2017-10-12 ; _cod_database_code 1010217 loop_ _space_group_symop_id _space_group_symop_operation_xyz x,y,z -x,1/2+y,-z -x,1/2-y,-z x,-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag K1 K1+ 2 e 0.366 0. -0.298 1. 0 d Cl1 Cl5+ 2 e 0.106 0. 0.175 1. 0 d O1 O2- 2 e 0.405 0. 0.111 1. 0 d O2 O2- 4 f 0.139 0.222 0.278 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number K1+ 1.000 Cl5+ 5.000 O2- -2.000