#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/02/1010253.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_1010253 _chemical_name_systematic 'Lithium chlorate(VII) trihydrate' _chemical_formula_structural 'Li Cl O4 (H2 O)3' _chemical_formula_sum 'Cl H6 Li O7' _[local]_cod_chemical_formula_sum_orig 'H6 Cl Li O7' _publ_section_title ; Crystal Structures of some Hydrated Compounds. ; loop_ _publ_author_name 'West, C D' _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_coden_ASTM ZEKGAX _journal_volume 88 _journal_year 1934 _journal_page_first 198 _journal_page_last 204 _cell_length_a 7.71 _cell_length_b 7.71 _cell_length_c 5.42 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 279.0 _cell_formula_units_Z 2 _exptl_crystal_density_meas 1.9 _symmetry_space_group_name_H-M 'P 63 m c' _symmetry_Int_Tables_number 186 _symmetry_cell_setting hexagonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' 'y-x,-x,z' '-y,-x,z' 'y-x,y,z' 'x,x-y,z' '-x,-y,1/2+z' 'y,y-x,1/2+z' 'x-y,x,1/2+z' 'y,x,1/2+z' 'x-y,-y,1/2+z' '-x,y-x,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1.000 Cl7+ 7.000 O2- -2.000 H1+ 1.000 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 Li1 Li1+ 2 a 0. 0. 0.25 1. 0 d Cl1 Cl7+ 2 b 0.3333 0.6667 0. 1. 0 d O1 O2- 2 b 0.3333 0.6667 0.278 1. 0 d O2 O2- 6 c 0.439 -0.439 -0.092 1. 0 d O3 O2- 6 c 0.125 -0.125 0.5 1. 2 d H1 H1+ 6 c -1. -1. -1. 2. 0 dum _cod_database_code 1010253